Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88192/Gau-26309.inp" -scrdir="/home/scan-user-1/run/88192/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26310. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6513887.cx1b/rwf ------------------------------------------------ # opt=qst3 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19996 -1.21662 0.78078 C -0.19996 -1.21662 -0.78078 C 0.37246 0.09634 -1.38444 C -0.19996 1.29473 -0.65885 C -0.19996 1.29473 0.65885 C 0.37246 0.09634 1.38444 H -1.21649 -1.33166 1.13579 H 0.37103 -2.05881 1.15369 H -1.21649 -1.33166 -1.13579 H 0.37103 -2.05881 -1.15369 H 0.15024 0.13649 -2.44367 H 1.45473 0.09259 -1.28016 H -0.59478 2.11468 -1.22772 H -0.59478 2.11468 1.22772 H 0.15024 0.13649 2.44367 H 1.45473 0.09259 1.28016 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52553 -0.68993 -0.23041 C 1.52487 0.69099 -0.22996 C -0.42378 1.41118 0.49397 C -1.29475 0.6945 -0.29105 C -1.29435 -0.6956 -0.29071 C -0.42245 -1.41142 0.49408 H 1.42947 -1.22131 -1.15538 H 2.04537 -1.21914 0.54614 H 1.42651 1.22319 -1.15414 H 2.04405 1.22039 0.54686 H -0.35599 2.47736 0.38049 H -0.13105 1.0464 1.45764 H -1.83303 1.20508 -1.06826 H -1.83286 -1.20689 -1.06727 H -0.3547 -2.47773 0.38162 H -0.12817 -1.04561 1.45681 Add virtual bond connecting atoms C3 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57645 0.69302 -0.22748 C -1.57649 -0.69303 -0.22735 C 0.4467 -1.4371 0.48953 C 1.32284 -0.70353 -0.28971 C 1.32282 0.70359 -0.28967 C 0.44664 1.43707 0.4896 H -1.47286 1.23585 -1.16024 H -2.07581 1.236 0.56991 H -1.47305 -1.23606 -1.16 H -2.07582 -1.23581 0.57021 H 0.39384 -2.51746 0.37884 H 0.12595 -1.06838 1.45713 H 1.87092 -1.21335 -1.0808 H 1.87089 1.21348 -1.08071 H 0.39375 2.51744 0.37901 H 0.12586 1.06824 1.45715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3861 1.5616 1.3809 estimate D2E/DX2 ! ! R2 R(1,6) 2.2717 1.5543 2.2 estimate D2E/DX2 ! ! R3 R(1,7) 1.0842 1.0829 1.0711 estimate D2E/DX2 ! ! R4 R(1,8) 1.0863 1.0837 1.0739 estimate D2E/DX2 ! ! R5 R(2,3) 2.2718 1.5543 2.2 estimate D2E/DX2 ! ! R6 R(2,9) 1.0842 1.0829 1.071 estimate D2E/DX2 ! ! R7 R(2,10) 1.0863 1.0837 1.0739 estimate D2E/DX2 ! ! R8 R(3,4) 1.3831 1.5134 1.3742 estimate D2E/DX2 ! ! R9 R(3,11) 1.0873 1.083 1.0744 estimate D2E/DX2 ! ! R10 R(3,12) 1.084 1.0873 1.0712 estimate D2E/DX2 ! ! R11 R(4,5) 1.4071 1.3177 1.3901 estimate D2E/DX2 ! ! R12 R(4,13) 1.0891 1.0732 1.0745 estimate D2E/DX2 ! ! R13 R(5,6) 1.3831 1.5134 1.3742 estimate D2E/DX2 ! ! R14 R(5,14) 1.0891 1.0732 1.0745 estimate D2E/DX2 ! ! R15 R(6,15) 1.0873 1.083 1.0744 estimate D2E/DX2 ! ! R16 R(6,16) 1.084 1.0873 1.0711 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.1186 112.8534 109.1123 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.051 109.1382 119.76 estimate D2E/DX2 ! ! A3 A(2,1,8) 119.9843 110.1277 119.5225 estimate D2E/DX2 ! ! A4 A(6,1,7) 91.2892 107.9466 92.4235 estimate D2E/DX2 ! ! A5 A(6,1,8) 90.7997 109.1951 91.6547 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.1627 107.4113 115.0494 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.119 112.8534 109.1406 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0521 109.1382 119.781 estimate D2E/DX2 ! ! A9 A(1,2,10) 119.9833 110.1277 119.5368 estimate D2E/DX2 ! ! A10 A(3,2,9) 91.2858 107.9466 92.2884 estimate D2E/DX2 ! ! A11 A(3,2,10) 90.8038 109.1951 91.6508 estimate D2E/DX2 ! ! A12 A(9,2,10) 115.1622 107.4113 115.0641 estimate D2E/DX2 ! ! A13 A(2,3,4) 102.2779 110.0841 101.694 estimate D2E/DX2 ! ! A14 A(2,3,11) 104.4787 109.6085 103.546 estimate D2E/DX2 ! ! A15 A(2,3,12) 84.6495 109.0513 86.7035 estimate D2E/DX2 ! ! A16 A(4,3,11) 120.0285 111.22 119.8149 estimate D2E/DX2 ! ! A17 A(4,3,12) 120.6594 109.4659 120.6324 estimate D2E/DX2 ! ! A18 A(11,3,12) 114.4849 107.347 114.5658 estimate D2E/DX2 ! ! A19 A(3,4,5) 122.0293 118.6496 121.4119 estimate D2E/DX2 ! ! A20 A(3,4,13) 118.6688 119.341 118.8752 estimate D2E/DX2 ! ! A21 A(5,4,13) 117.9139 122.0091 118.393 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.0286 118.6496 121.4141 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.9143 122.0091 118.3944 estimate D2E/DX2 ! ! A24 A(6,5,14) 118.6691 119.341 118.8721 estimate D2E/DX2 ! ! A25 A(1,6,5) 102.2758 110.0841 101.7063 estimate D2E/DX2 ! ! A26 A(1,6,15) 104.4785 109.6085 103.6027 estimate D2E/DX2 ! ! A27 A(1,6,16) 84.6508 109.0513 86.6015 estimate D2E/DX2 ! ! A28 A(5,6,15) 120.0294 111.22 119.8161 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.6584 109.4659 120.6443 estimate D2E/DX2 ! ! A30 A(15,6,16) 114.4854 107.347 114.5652 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0102 0.0 -0.0266 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -103.1895 -120.0131 -104.3453 estimate D2E/DX2 ! ! D3 D(6,1,2,10) 102.5313 122.3076 103.3712 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 103.1724 120.0131 104.4323 estimate D2E/DX2 ! ! D5 D(7,1,2,9) -0.0069 0.0 0.1135 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -154.2861 -117.6792 -152.17 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -102.5469 -122.3076 -103.4033 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 154.2739 117.6792 152.2779 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -0.0053 0.0 -0.0056 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 49.4768 44.921 50.5864 estimate D2E/DX2 ! ! D11 D(2,1,6,15) 175.2897 167.5617 175.5161 estimate D2E/DX2 ! ! D12 D(2,1,6,16) -70.7722 -75.188 -70.0205 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -73.0667 -75.7746 -72.1286 estimate D2E/DX2 ! ! D14 D(7,1,6,15) 52.7462 46.866 52.8011 estimate D2E/DX2 ! ! D15 D(7,1,6,16) 166.6843 164.1163 167.2644 estimate D2E/DX2 ! ! D16 D(8,1,6,5) 171.7413 167.7503 172.7095 estimate D2E/DX2 ! ! D17 D(8,1,6,15) -62.4459 -69.609 -62.3608 estimate D2E/DX2 ! ! D18 D(8,1,6,16) 51.4923 47.6413 52.1025 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -49.4581 -44.921 -50.5468 estimate D2E/DX2 ! ! D20 D(1,2,3,11) -175.271 -167.5617 -175.446 estimate D2E/DX2 ! ! D21 D(1,2,3,12) 70.7917 75.188 70.0683 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 73.0852 75.7746 72.1396 estimate D2E/DX2 ! ! D23 D(9,2,3,11) -52.7277 -46.866 -52.7596 estimate D2E/DX2 ! ! D24 D(9,2,3,12) -166.665 -164.1163 -167.2453 estimate D2E/DX2 ! ! D25 D(10,2,3,4) -171.7233 -167.7503 -172.6909 estimate D2E/DX2 ! ! D26 D(10,2,3,11) 62.4638 69.609 62.4099 estimate D2E/DX2 ! ! D27 D(10,2,3,12) -51.4735 -47.6413 -52.0758 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 57.8909 47.8578 58.7806 estimate D2E/DX2 ! ! D29 D(2,3,4,13) -108.3752 -131.967 -107.888 estimate D2E/DX2 ! ! D30 D(11,3,4,5) 172.8099 169.5447 172.0024 estimate D2E/DX2 ! ! D31 D(11,3,4,13) 6.5437 -10.2802 5.3338 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -33.1445 -72.0002 -34.3333 estimate D2E/DX2 ! ! D33 D(12,3,4,13) 160.5893 108.1749 158.998 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.001 0.0 -0.0386 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -166.3663 -179.82 -166.7713 estimate D2E/DX2 ! ! D36 D(13,4,5,6) 166.3641 179.82 166.6923 estimate D2E/DX2 ! ! D37 D(13,4,5,14) -0.0012 0.0 -0.0405 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -57.8941 -47.8578 -58.7498 estimate D2E/DX2 ! ! D39 D(4,5,6,15) -172.8116 -169.5447 -172.0515 estimate D2E/DX2 ! ! D40 D(4,5,6,16) 33.1415 72.0002 34.2534 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 108.3723 131.967 107.9213 estimate D2E/DX2 ! ! D42 D(14,5,6,15) -6.5452 10.2802 -5.3804 estimate D2E/DX2 ! ! D43 D(14,5,6,16) -160.5921 -108.1749 -159.0756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576449 0.693019 -0.227482 2 6 0 -1.576493 -0.693031 -0.227348 3 6 0 0.446700 -1.437096 0.489528 4 6 0 1.322841 -0.703533 -0.289712 5 6 0 1.322820 0.703586 -0.289672 6 6 0 0.446636 1.437066 0.489602 7 1 0 -1.472863 1.235846 -1.160237 8 1 0 -2.075806 1.235998 0.569910 9 1 0 -1.473054 -1.236063 -1.160002 10 1 0 -2.075816 -1.235807 0.570205 11 1 0 0.393844 -2.517462 0.378839 12 1 0 0.125950 -1.068379 1.457133 13 1 0 1.870915 -1.213354 -1.080798 14 1 0 1.870893 1.213475 -1.080714 15 1 0 0.393749 2.517440 0.379014 16 1 0 0.125856 1.068237 1.457152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386050 0.000000 3 C 3.024008 2.271751 0.000000 4 C 3.218713 2.900024 1.383095 0.000000 5 C 2.899955 3.218764 2.440750 1.407119 0.000000 6 C 2.271715 3.023968 2.874162 2.440744 1.383098 7 H 1.084169 2.145131 3.681177 3.512117 2.976076 8 H 1.086286 2.146180 3.676266 4.006436 3.545843 9 H 2.145144 1.084171 2.539059 2.976243 3.512353 10 H 2.146169 1.086287 2.531820 3.545933 4.006415 11 H 3.815346 2.752860 1.087307 2.144839 3.418341 12 H 2.972980 2.424185 1.084017 2.148750 2.761102 13 H 4.030723 3.589392 2.131753 1.089091 2.144982 14 H 3.589296 4.030815 3.394041 2.144986 1.089091 15 H 2.752822 3.815318 3.956434 3.418344 2.144850 16 H 2.424175 2.972810 2.704798 2.761064 2.148741 6 7 8 9 10 6 C 0.000000 7 H 2.539081 0.000000 8 H 2.531717 1.832198 0.000000 9 H 3.681307 2.471909 3.076848 0.000000 10 H 3.676073 3.076857 2.471805 1.832195 0.000000 11 H 3.956431 4.465498 4.497126 2.737759 2.788993 12 H 2.704849 3.836181 3.308330 3.071535 2.379590 13 H 3.394032 4.145569 4.929581 3.344984 4.278201 14 H 2.131758 3.344776 4.278025 4.145902 4.929607 15 H 1.087306 2.737886 2.788770 4.465681 4.496907 16 H 1.084015 3.071599 2.379634 3.836119 3.307968 11 12 13 14 15 11 H 0.000000 12 H 1.826014 0.000000 13 H 2.452137 3.083345 0.000000 14 H 4.269878 3.833060 2.426829 0.000000 15 H 5.034902 3.753952 4.269882 2.452159 0.000000 16 H 3.753906 2.136616 3.833025 3.083344 1.826017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576449 -0.693019 -0.227482 2 6 0 1.576493 0.693031 -0.227348 3 6 0 -0.446700 1.437096 0.489528 4 6 0 -1.322841 0.703533 -0.289712 5 6 0 -1.322820 -0.703586 -0.289672 6 6 0 -0.446636 -1.437066 0.489602 7 1 0 1.472863 -1.235846 -1.160237 8 1 0 2.075806 -1.235998 0.569910 9 1 0 1.473054 1.236063 -1.160002 10 1 0 2.075816 1.235807 0.570205 11 1 0 -0.393844 2.517462 0.378839 12 1 0 -0.125950 1.068379 1.457133 13 1 0 -1.870915 1.213354 -1.080798 14 1 0 -1.870893 -1.213475 -1.080714 15 1 0 -0.393749 -2.517440 0.379014 16 1 0 -0.125856 -1.068237 1.457152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3410151 3.4585779 2.2556756 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9910812629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896554 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18099 -10.18040 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57584 -0.51483 -0.48498 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36128 -0.35003 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00857 0.01958 0.09611 0.10980 0.12515 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15219 0.17258 0.20355 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25000 0.29346 0.32424 Alpha virt. eigenvalues -- 0.36493 0.43182 0.46601 0.50501 0.52394 Alpha virt. eigenvalues -- 0.55565 0.57714 0.58421 0.61578 0.62710 Alpha virt. eigenvalues -- 0.64308 0.65784 0.67251 0.67548 0.73030 Alpha virt. eigenvalues -- 0.74532 0.82099 0.85456 0.86438 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88482 0.89384 0.93855 0.95406 Alpha virt. eigenvalues -- 0.96130 0.98969 1.00753 1.05964 1.07025 Alpha virt. eigenvalues -- 1.11188 1.16090 1.23214 1.28860 1.38679 Alpha virt. eigenvalues -- 1.39797 1.49550 1.52972 1.60931 1.61227 Alpha virt. eigenvalues -- 1.73972 1.76516 1.82966 1.92173 1.93232 Alpha virt. eigenvalues -- 1.96101 1.97581 1.99301 2.03559 2.05349 Alpha virt. eigenvalues -- 2.09028 2.13050 2.19531 2.19769 2.25197 Alpha virt. eigenvalues -- 2.27795 2.27831 2.43189 2.52857 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67134 2.70068 2.87022 Alpha virt. eigenvalues -- 3.05005 4.12016 4.22891 4.27928 4.28739 Alpha virt. eigenvalues -- 4.43250 4.53700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023109 0.570171 -0.014208 -0.022225 -0.013621 0.090736 2 C 0.570171 5.023113 0.090732 -0.013619 -0.022224 -0.014210 3 C -0.014208 0.090732 5.097673 0.564437 -0.043049 -0.030624 4 C -0.022225 -0.013619 0.564437 4.789086 0.546531 -0.043050 5 C -0.013621 -0.022224 -0.043049 0.546531 4.789086 0.564437 6 C 0.090736 -0.014210 -0.030624 -0.043050 0.564437 5.097674 7 H 0.382185 -0.034301 0.000602 0.000451 -0.002521 -0.007027 8 H 0.376819 -0.038176 0.000869 0.000523 0.000311 -0.008635 9 H -0.034300 0.382188 -0.007026 -0.002522 0.000451 0.000602 10 H -0.038178 0.376817 -0.008633 0.000312 0.000523 0.000868 11 H 0.000939 -0.004605 0.362278 -0.026903 0.005468 0.000390 12 H -0.006346 -0.013456 0.370667 -0.029608 -0.013392 0.005837 13 H -0.000100 0.000602 -0.059615 0.369504 -0.045297 0.006654 14 H 0.000601 -0.000100 0.006654 -0.045297 0.369504 -0.059615 15 H -0.004605 0.000939 0.000390 0.005468 -0.026903 0.362277 16 H -0.013458 -0.006348 0.005838 -0.013394 -0.029608 0.370668 7 8 9 10 11 12 1 C 0.382185 0.376819 -0.034300 -0.038178 0.000939 -0.006346 2 C -0.034301 -0.038176 0.382188 0.376817 -0.004605 -0.013456 3 C 0.000602 0.000869 -0.007026 -0.008633 0.362278 0.370667 4 C 0.000451 0.000523 -0.002522 0.000312 -0.026903 -0.029608 5 C -0.002521 0.000311 0.000451 0.000523 0.005468 -0.013392 6 C -0.007027 -0.008635 0.000602 0.000868 0.000390 0.005837 7 H 0.553287 -0.042352 -0.007936 0.004826 -0.000024 -0.000001 8 H -0.042352 0.570618 0.004826 -0.008117 -0.000025 0.000433 9 H -0.007936 0.004826 0.553283 -0.042353 -0.000782 0.000918 10 H 0.004826 -0.008117 -0.042353 0.570627 0.000387 -0.002768 11 H -0.000024 -0.000025 -0.000782 0.000387 0.573351 -0.043167 12 H -0.000001 0.000433 0.000918 -0.002768 -0.043167 0.564542 13 H -0.000006 0.000006 0.000400 -0.000044 -0.007309 0.005450 14 H 0.000400 -0.000044 -0.000006 0.000006 -0.000159 -0.000012 15 H -0.000781 0.000387 -0.000024 -0.000025 -0.000007 -0.000092 16 H 0.000919 -0.002768 -0.000001 0.000434 -0.000092 0.005142 13 14 15 16 1 C -0.000100 0.000601 -0.004605 -0.013458 2 C 0.000602 -0.000100 0.000939 -0.006348 3 C -0.059615 0.006654 0.000390 0.005838 4 C 0.369504 -0.045297 0.005468 -0.013394 5 C -0.045297 0.369504 -0.026903 -0.029608 6 C 0.006654 -0.059615 0.362277 0.370668 7 H -0.000006 0.000400 -0.000781 0.000919 8 H 0.000006 -0.000044 0.000387 -0.002768 9 H 0.000400 -0.000006 -0.000024 -0.000001 10 H -0.000044 0.000006 -0.000025 0.000434 11 H -0.007309 -0.000159 -0.000007 -0.000092 12 H 0.005450 -0.000012 -0.000092 0.005142 13 H 0.617450 -0.008006 -0.000159 -0.000012 14 H -0.008006 0.617449 -0.007309 0.005450 15 H -0.000159 -0.007309 0.573349 -0.043167 16 H -0.000012 0.005450 -0.043167 0.564544 Mulliken charges: 1 1 C -0.297519 2 C -0.297523 3 C -0.336984 4 C -0.079695 5 C -0.079695 6 C -0.336982 7 H 0.152278 8 H 0.145327 9 H 0.152282 10 H 0.145318 11 H 0.140259 12 H 0.155853 13 H 0.120484 14 H 0.120484 15 H 0.140260 16 H 0.155854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000086 2 C 0.000076 3 C -0.040872 4 C 0.040789 5 C 0.040789 6 C -0.040868 Electronic spatial extent (au): = 615.1089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3948 Y= -0.0001 Z= 0.0063 Tot= 0.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6368 YY= -35.6282 ZZ= -36.7019 XY= 0.0000 XZ= 2.5915 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9811 YY= 2.0274 ZZ= 0.9537 XY= 0.0000 XZ= 2.5915 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6394 YYY= -0.0003 ZZZ= 0.1699 XYY= 1.1151 XXY= -0.0004 XXZ= -1.8763 XZZ= 1.1872 YZZ= 0.0003 YYZ= -1.1649 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1161 YYYY= -313.5705 ZZZZ= -102.5810 XXXY= -0.0003 XXXZ= 16.8235 YYYX= -0.0003 YYYZ= -0.0017 ZZZX= 2.7319 ZZZY= 0.0008 XXYY= -122.2742 XXZZ= -82.8132 YYZZ= -71.9579 XXYZ= -0.0005 YYXZ= 4.1456 ZZXY= 0.0003 N-N= 2.239910812629D+02 E-N=-9.901064411213D+02 KE= 2.321595633572D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043512 0.000020345 0.000005827 2 6 0.000041361 -0.000021601 0.000005172 3 6 -0.000059661 0.000016884 -0.000003497 4 6 0.000018759 0.000003229 -0.000002686 5 6 0.000018392 -0.000002216 0.000000102 6 6 -0.000058831 -0.000019768 -0.000006544 7 1 -0.000027198 0.000001368 -0.000015854 8 1 -0.000006056 -0.000001128 -0.000005256 9 1 -0.000024407 0.000000486 -0.000014800 10 1 -0.000006673 0.000000642 -0.000005954 11 1 0.000002365 0.000000471 -0.000001798 12 1 0.000025603 -0.000007607 0.000020883 13 1 0.000002167 -0.000000195 0.000002025 14 1 0.000002279 0.000000188 0.000001857 15 1 0.000002782 -0.000000142 -0.000002318 16 1 0.000025606 0.000009045 0.000022841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059661 RMS 0.000019046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023202 RMS 0.000008110 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00865 0.01492 0.02180 0.02347 0.02447 Eigenvalues --- 0.03874 0.04587 0.04959 0.05069 0.05070 Eigenvalues --- 0.05192 0.05856 0.06912 0.07304 0.07320 Eigenvalues --- 0.07724 0.08376 0.08765 0.08798 0.09032 Eigenvalues --- 0.10326 0.10389 0.11151 0.15488 0.15701 Eigenvalues --- 0.19931 0.20351 0.20706 0.31434 0.34918 Eigenvalues --- 0.35003 0.35126 0.35187 0.35245 0.35371 Eigenvalues --- 0.35495 0.35505 0.35513 0.41351 0.44991 Eigenvalues --- 0.46484 0.479831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D20 D12 D11 D24 1 0.21872 0.21863 0.21844 0.21840 0.21384 D23 D27 D26 D15 D14 1 0.21375 0.21366 0.21357 0.21346 0.21343 QST in optimization variable space. Eigenvectors 1 and 22 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.05113 0.05113 -0.00003 0.10389 2 R2 -0.54798 0.54798 0.00001 0.01492 3 R3 -0.10682 0.10682 0.00000 0.02180 4 R4 -0.10057 0.10057 0.00000 0.02347 5 R5 -0.54835 0.54835 0.00000 0.02447 6 R6 -0.10735 0.10735 0.00000 0.03874 7 R7 -0.10082 0.10082 0.00000 0.04587 8 R8 -0.07883 0.07883 0.00001 0.04959 9 R9 -0.10539 0.10539 -0.00001 0.05069 10 R10 -0.10485 0.10485 0.00001 0.05070 11 R11 -0.13378 0.13378 -0.00001 0.05192 12 R12 -0.11835 0.11835 0.00000 0.05856 13 R13 -0.07873 0.07873 0.00000 0.06912 14 R14 -0.11844 0.11844 0.00002 0.07304 15 R15 -0.10530 0.10530 0.00000 0.07320 16 R16 -0.10538 0.10538 0.00001 0.07724 17 A1 -0.00205 0.00205 0.00000 0.08376 18 A2 -0.01792 0.01792 0.00000 0.08765 19 A3 -0.03092 0.03092 0.00001 0.08798 20 A4 0.07800 -0.07800 -0.00001 0.09032 21 A5 0.05603 -0.05603 0.00000 0.10326 22 A6 -0.00645 0.00645 0.00000 0.00865 23 A7 0.00006 -0.00006 -0.00001 0.11151 24 A8 -0.01651 0.01651 0.00000 0.15488 25 A9 -0.02979 0.02979 0.00000 0.15701 26 A10 0.06811 -0.06811 0.00000 0.19931 27 A11 0.05542 -0.05542 0.00000 0.20351 28 A12 -0.00549 0.00549 0.00000 0.20706 29 A13 -0.04641 0.04641 0.00001 0.31434 30 A14 -0.07224 0.07224 0.00000 0.34918 31 A15 0.14359 -0.14359 0.00000 0.35003 32 A16 -0.01195 0.01195 0.00000 0.35126 33 A17 0.00043 -0.00043 0.00000 0.35187 34 A18 0.00656 -0.00656 0.00000 0.35245 35 A19 -0.04547 0.04547 0.00001 0.35371 36 A20 0.01519 -0.01519 0.00000 0.35495 37 A21 0.03423 -0.03423 0.00000 0.35505 38 A22 -0.04522 0.04522 0.00000 0.35513 39 A23 0.03429 -0.03429 0.00000 0.41351 40 A24 0.01492 -0.01492 0.00000 0.44991 41 A25 -0.04534 0.04534 0.00000 0.46484 42 A26 -0.06799 0.06799 0.00001 0.47983 43 A27 0.13582 -0.13582 0.000001000.00000 44 A28 -0.01203 0.01203 0.000001000.00000 45 A29 0.00138 -0.00138 0.000001000.00000 46 A30 0.00655 -0.00655 0.000001000.00000 47 D1 -0.00122 0.00122 0.000001000.00000 48 D2 -0.07866 0.07866 0.000001000.00000 49 D3 0.05378 -0.05378 0.000001000.00000 50 D4 0.08652 -0.08652 0.000001000.00000 51 D5 0.00908 -0.00908 0.000001000.00000 52 D6 0.14152 -0.14152 0.000001000.00000 53 D7 -0.05503 0.05503 0.000001000.00000 54 D8 -0.13247 0.13247 0.000001000.00000 55 D9 -0.00003 0.00003 0.000001000.00000 56 D10 0.08561 -0.08561 0.000001000.00000 57 D11 0.01956 -0.01956 0.000001000.00000 58 D12 0.05823 -0.05823 0.000001000.00000 59 D13 0.07240 -0.07240 0.000001000.00000 60 D14 0.00636 -0.00636 0.000001000.00000 61 D15 0.04502 -0.04502 0.000001000.00000 62 D16 0.07506 -0.07506 0.000001000.00000 63 D17 0.00902 -0.00902 0.000001000.00000 64 D18 0.04768 -0.04768 0.000001000.00000 65 D19 -0.08404 0.08404 0.000001000.00000 66 D20 -0.01564 0.01564 0.000001000.00000 67 D21 -0.05613 0.05613 0.000001000.00000 68 D22 -0.07299 0.07299 0.000001000.00000 69 D23 -0.00459 0.00459 0.000001000.00000 70 D24 -0.04508 0.04508 0.000001000.00000 71 D25 -0.07497 0.07497 0.000001000.00000 72 D26 -0.00656 0.00656 0.000001000.00000 73 D27 -0.04706 0.04706 0.000001000.00000 74 D28 0.07221 -0.07221 0.000001000.00000 75 D29 0.04801 -0.04801 0.000001000.00000 76 D30 -0.05930 0.05930 0.000001000.00000 77 D31 -0.08350 0.08350 0.000001000.00000 78 D32 -0.07030 0.07030 0.000001000.00000 79 D33 -0.09450 0.09450 0.000001000.00000 80 D34 -0.00283 0.00283 0.000001000.00000 81 D35 -0.02459 0.02459 0.000001000.00000 82 D36 0.01881 -0.01881 0.000001000.00000 83 D37 -0.00295 0.00295 0.000001000.00000 84 D38 -0.06965 0.06965 0.000001000.00000 85 D39 0.05575 -0.05575 0.000001000.00000 86 D40 0.06451 -0.06451 0.000001000.00000 87 D41 -0.04529 0.04529 0.000001000.00000 88 D42 0.08011 -0.08011 0.000001000.00000 89 D43 0.08888 -0.08888 0.000001000.00000 RFO step: Lambda0=1.038865595D-01 Lambda=-1.77589077D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04628972 RMS(Int)= 0.00046025 Iteration 2 RMS(Cart)= 0.00050145 RMS(Int)= 0.00017834 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61925 0.00001 0.00000 0.01683 0.01693 2.63619 R2 4.29292 -0.00001 0.00000 0.18034 0.18037 4.47329 R3 2.04878 0.00001 0.00000 0.03516 0.03516 2.08394 R4 2.05278 0.00000 0.00000 0.03310 0.03310 2.08588 R5 4.29299 -0.00001 0.00000 0.18046 0.18049 4.47348 R6 2.04879 0.00001 0.00000 0.03533 0.03533 2.08412 R7 2.05279 0.00000 0.00000 0.03318 0.03318 2.08596 R8 2.61367 0.00001 0.00000 0.02594 0.02589 2.63956 R9 2.05471 0.00000 0.00000 0.03468 0.03468 2.08940 R10 2.04849 0.00001 0.00000 0.03450 0.03450 2.08300 R11 2.65907 0.00000 0.00000 0.04403 0.04392 2.70299 R12 2.05808 0.00000 0.00000 0.03895 0.03895 2.09703 R13 2.61368 0.00001 0.00000 0.02591 0.02585 2.63952 R14 2.05808 0.00000 0.00000 0.03898 0.03898 2.09706 R15 2.05471 0.00000 0.00000 0.03465 0.03465 2.08936 R16 2.04849 0.00001 0.00000 0.03468 0.03468 2.08317 A1 1.90448 0.00000 0.00000 0.00068 0.00061 1.90509 A2 2.09529 0.00000 0.00000 0.00590 0.00571 2.10099 A3 2.09412 0.00000 0.00000 0.01018 0.00991 2.10403 A4 1.59330 0.00002 0.00000 -0.02567 -0.02557 1.56772 A5 1.58475 0.00000 0.00000 -0.01844 -0.01832 1.56643 A6 2.00997 0.00000 0.00000 0.00212 0.00155 2.01152 A7 1.90449 0.00000 0.00000 -0.00002 -0.00008 1.90440 A8 2.09530 -0.00001 0.00000 0.00543 0.00528 2.10059 A9 2.09410 0.00000 0.00000 0.00980 0.00955 2.10365 A10 1.59324 0.00002 0.00000 -0.02242 -0.02234 1.57090 A11 1.58483 0.00000 0.00000 -0.01824 -0.01812 1.56671 A12 2.00996 0.00000 0.00000 0.00181 0.00131 2.01127 A13 1.78509 0.00000 0.00000 0.01527 0.01484 1.79992 A14 1.82350 0.00000 0.00000 0.02377 0.02377 1.84727 A15 1.47741 0.00002 0.00000 -0.04725 -0.04720 1.43021 A16 2.09489 0.00000 0.00000 0.00393 0.00346 2.09835 A17 2.10590 0.00000 0.00000 -0.00014 -0.00001 2.10589 A18 1.99814 0.00000 0.00000 -0.00216 -0.00182 1.99631 A19 2.12981 0.00000 0.00000 0.01496 0.01486 2.14468 A20 2.07116 0.00000 0.00000 -0.00500 -0.00495 2.06621 A21 2.05799 0.00000 0.00000 -0.01126 -0.01125 2.04674 A22 2.12980 0.00000 0.00000 0.01488 0.01477 2.14457 A23 2.05799 0.00000 0.00000 -0.01128 -0.01126 2.04673 A24 2.07117 0.00000 0.00000 -0.00491 -0.00486 2.06631 A25 1.78505 0.00000 0.00000 0.01492 0.01449 1.79954 A26 1.82349 0.00000 0.00000 0.02237 0.02238 1.84588 A27 1.47743 0.00002 0.00000 -0.04470 -0.04465 1.43279 A28 2.09491 0.00000 0.00000 0.00396 0.00353 2.09844 A29 2.10589 0.00000 0.00000 -0.00046 -0.00033 2.10556 A30 1.99815 0.00000 0.00000 -0.00216 -0.00186 1.99629 D1 -0.00018 0.00000 0.00000 0.00040 0.00040 0.00022 D2 -1.80100 -0.00002 0.00000 0.02589 0.02591 -1.77509 D3 1.78951 0.00000 0.00000 -0.01770 -0.01779 1.77172 D4 1.80070 0.00002 0.00000 -0.02847 -0.02850 1.77220 D5 -0.00012 0.00000 0.00000 -0.00299 -0.00299 -0.00311 D6 -2.69280 0.00002 0.00000 -0.04657 -0.04669 -2.73949 D7 -1.78978 0.00000 0.00000 0.01811 0.01820 -1.77158 D8 2.69259 -0.00002 0.00000 0.04360 0.04371 2.73629 D9 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D10 0.86353 0.00000 0.00000 -0.02817 -0.02816 0.83537 D11 3.05938 0.00000 0.00000 -0.00644 -0.00612 3.05326 D12 -1.23521 0.00000 0.00000 -0.01916 -0.01915 -1.25436 D13 -1.27525 0.00000 0.00000 -0.02383 -0.02382 -1.29907 D14 0.92059 0.00000 0.00000 -0.00209 -0.00178 0.91881 D15 2.90919 0.00000 0.00000 -0.01482 -0.01481 2.89438 D16 2.99745 0.00000 0.00000 -0.02470 -0.02488 2.97257 D17 -1.08989 0.00000 0.00000 -0.00297 -0.00284 -1.09273 D18 0.89871 0.00000 0.00000 -0.01569 -0.01587 0.88284 D19 -0.86321 0.00000 0.00000 0.02766 0.02765 -0.83555 D20 -3.05906 0.00000 0.00000 0.00515 0.00481 -3.05425 D21 1.23555 0.00000 0.00000 0.01847 0.01848 1.25402 D22 1.27558 0.00000 0.00000 0.02402 0.02403 1.29961 D23 -0.92027 0.00000 0.00000 0.00151 0.00119 -0.91909 D24 -2.90885 0.00000 0.00000 0.01484 0.01485 -2.89400 D25 -2.99714 0.00000 0.00000 0.02467 0.02483 -2.97230 D26 1.09020 0.00000 0.00000 0.00216 0.00199 1.09219 D27 -0.89838 0.00000 0.00000 0.01549 0.01566 -0.88273 D28 1.01039 0.00000 0.00000 -0.02377 -0.02405 0.98634 D29 -1.89150 0.00001 0.00000 -0.01580 -0.01594 -1.90744 D30 3.01610 0.00000 0.00000 0.01952 0.01934 3.03544 D31 0.11421 0.00000 0.00000 0.02748 0.02745 0.14166 D32 -0.57848 -0.00002 0.00000 0.02313 0.02304 -0.55544 D33 2.80281 -0.00002 0.00000 0.03110 0.03115 2.83396 D34 -0.00002 0.00000 0.00000 0.00093 0.00093 0.00091 D35 -2.90364 0.00000 0.00000 0.00809 0.00822 -2.89542 D36 2.90360 0.00000 0.00000 -0.00619 -0.00632 2.89729 D37 -0.00002 0.00000 0.00000 0.00097 0.00097 0.00095 D38 -1.01044 0.00000 0.00000 0.02292 0.02320 -0.98724 D39 -3.01613 0.00000 0.00000 -0.01835 -0.01818 -3.03431 D40 0.57843 0.00002 0.00000 -0.02123 -0.02114 0.55729 D41 1.89145 -0.00001 0.00000 0.01490 0.01504 1.90649 D42 -0.11424 0.00000 0.00000 -0.02637 -0.02634 -0.14057 D43 -2.80286 0.00002 0.00000 -0.02925 -0.02930 -2.83216 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.128508 0.001800 NO RMS Displacement 0.046247 0.001200 NO Predicted change in Energy= 5.624670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644308 0.697234 -0.230515 2 6 0 -1.644497 -0.697776 -0.230900 3 6 0 0.474610 -1.473428 0.484430 4 6 0 1.364543 -0.715087 -0.279753 5 6 0 1.364206 0.715274 -0.280093 6 6 0 0.474567 1.473426 0.484581 7 1 0 -1.526351 1.255154 -1.174400 8 1 0 -2.121827 1.258156 0.591505 9 1 0 -1.529591 -1.254870 -1.175758 10 1 0 -2.122226 -1.258683 0.591068 11 1 0 0.445583 -2.573419 0.376441 12 1 0 0.110096 -1.101840 1.456060 13 1 0 1.934783 -1.223580 -1.084551 14 1 0 1.933451 1.223654 -1.085687 15 1 0 0.444018 2.573248 0.375457 16 1 0 0.112667 1.102479 1.457534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395010 0.000000 3 C 3.116525 2.367265 0.000000 4 C 3.324193 3.009486 1.396796 0.000000 5 C 3.008977 3.324368 2.483202 1.430361 0.000000 6 C 2.367165 3.117124 2.946853 2.483113 1.396775 7 H 1.102773 2.172117 3.768384 3.611026 3.073528 8 H 1.103800 2.174825 3.770211 4.099701 3.634120 9 H 2.171947 1.102866 2.611669 3.077369 3.613550 10 H 2.174630 1.103845 2.607881 3.634747 4.100078 11 H 3.928512 2.873209 1.105660 2.174506 3.477126 12 H 3.026407 2.467326 1.102276 2.176295 2.808722 13 H 4.150758 3.717046 2.157830 1.109702 2.175285 14 H 3.716019 4.150213 3.444958 2.175293 1.109717 15 H 2.871887 3.927997 4.048258 3.477040 2.174525 16 H 2.469959 3.029744 2.777270 2.808720 2.176150 6 7 8 9 10 6 C 0.000000 7 H 2.608357 0.000000 8 H 2.607495 1.863604 0.000000 9 H 3.770540 2.510027 3.128779 0.000000 10 H 3.770821 3.129109 2.516839 1.863574 0.000000 11 H 4.048393 4.577292 4.617229 2.837112 2.892791 12 H 2.776438 3.892647 3.361327 3.104587 2.399182 13 H 3.445032 4.258127 5.042247 3.465715 4.389562 14 H 2.157885 3.461082 4.388558 4.259560 5.042026 15 H 1.105644 2.832274 2.891314 4.577759 4.616902 16 H 1.102367 3.104314 2.401500 3.897221 3.364609 11 12 13 14 15 11 H 0.000000 12 H 1.855713 0.000000 13 H 2.484809 3.130336 0.000000 14 H 4.332358 3.897823 2.447235 0.000000 15 H 5.146666 3.845188 4.332425 2.484906 0.000000 16 H 3.846013 2.204321 3.897801 3.130162 1.855760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645236 -0.698128 -0.223902 2 6 0 1.646158 0.696882 -0.224229 3 6 0 -0.475544 1.473617 0.482175 4 6 0 -1.362640 0.715773 -0.285792 5 6 0 -1.363051 -0.714587 -0.286189 6 6 0 -0.477048 -1.473236 0.482205 7 1 0 1.530974 -1.255950 -1.168299 8 1 0 2.118983 -1.259332 0.600105 9 1 0 1.535536 1.254072 -1.169542 10 1 0 2.120705 1.257506 0.599773 11 1 0 -0.445485 2.573597 0.374354 12 1 0 -0.115334 1.101801 1.455320 13 1 0 -1.929208 1.224597 -1.092971 14 1 0 -1.929154 -1.222638 -1.094201 15 1 0 -0.446615 -2.573069 0.373166 16 1 0 -0.119066 -1.102516 1.456694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1983641 3.2422201 2.1236896 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2450717342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000016 0.002179 0.000242 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540847098 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0121 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007061452 -0.009351926 -0.003961240 2 6 -0.007259234 0.009388357 -0.004000952 3 6 0.013845785 0.003287793 0.002707478 4 6 -0.008871588 -0.005653871 0.000433391 5 6 -0.008873098 0.005633578 0.000437952 6 6 0.013878558 -0.003270302 0.002744867 7 1 -0.000261762 -0.006535161 0.010676279 8 1 0.006070153 -0.006272690 -0.007988628 9 1 -0.000060731 0.006504578 0.010757703 10 1 0.006053533 0.006280945 -0.008018102 11 1 -0.000281106 0.012224390 -0.000077209 12 1 0.003287379 -0.003413531 -0.011530599 13 1 -0.006706199 0.005972175 0.009730605 14 1 -0.006702862 -0.005975585 0.009736698 15 1 -0.000237862 -0.012213112 -0.000045537 16 1 0.003180486 0.003394361 -0.011602707 ------------------------------------------------------------------- Cartesian Forces: Max 0.013878558 RMS 0.007229056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022664744 RMS 0.005984072 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00849 0.01360 0.02180 0.02340 0.02443 Eigenvalues --- 0.03809 0.04486 0.04535 0.04972 0.04991 Eigenvalues --- 0.05067 0.05927 0.06883 0.07204 0.07221 Eigenvalues --- 0.07366 0.07654 0.08399 0.08796 0.08846 Eigenvalues --- 0.09239 0.10484 0.11101 0.15478 0.15693 Eigenvalues --- 0.19999 0.20483 0.20581 0.30093 0.34918 Eigenvalues --- 0.34998 0.35126 0.35185 0.35245 0.35367 Eigenvalues --- 0.35495 0.35505 0.35513 0.41428 0.45114 Eigenvalues --- 0.45246 0.467151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D11 D21 D12 D23 1 0.21939 0.21934 0.21887 0.21879 0.21470 D14 D26 D17 D24 D15 1 0.21465 0.21448 0.21429 0.21418 0.21410 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.07223 0.07223 -0.02102 0.07366 2 R2 -0.53654 0.53654 -0.00112 0.01360 3 R3 -0.11668 0.11668 0.00000 0.02180 4 R4 -0.10972 0.10972 -0.00009 0.02340 5 R5 -0.53694 0.53694 0.00001 0.02443 6 R6 -0.11725 0.11725 0.00012 0.03809 7 R7 -0.11000 0.11000 0.00042 0.04486 8 R8 -0.09713 0.09713 -0.00297 0.04535 9 R9 -0.11485 0.11485 0.00001 0.04972 10 R10 -0.11492 0.11492 0.00004 0.04991 11 R11 -0.13748 0.13748 0.00010 0.05067 12 R12 -0.12800 0.12800 0.00000 0.05927 13 R13 -0.09694 0.09694 0.00006 0.06883 14 R14 -0.12810 0.12810 0.00059 0.07204 15 R15 -0.11475 0.11475 0.00011 0.07221 16 R16 -0.11550 0.11550 0.00000 0.00849 17 A1 -0.00461 0.00461 0.00063 0.07654 18 A2 -0.01288 0.01288 0.00003 0.08399 19 A3 -0.02696 0.02696 -0.00001 0.08796 20 A4 0.07249 -0.07249 0.00012 0.08846 21 A5 0.04681 -0.04681 -0.00023 0.09239 22 A6 -0.00304 0.00304 0.00007 0.10484 23 A7 -0.00229 0.00229 0.00081 0.11101 24 A8 -0.01157 0.01157 -0.00001 0.15478 25 A9 -0.02578 0.02578 0.00020 0.15693 26 A10 0.06177 -0.06177 0.00005 0.19999 27 A11 0.04611 -0.04611 0.00012 0.20483 28 A12 -0.00245 0.00245 -0.00163 0.20581 29 A13 -0.05339 0.05339 -0.02145 0.30093 30 A14 -0.08257 0.08257 0.00000 0.34918 31 A15 0.13773 -0.13773 0.00075 0.34998 32 A16 -0.00440 0.00440 0.00000 0.35126 33 A17 0.00387 -0.00387 0.00050 0.35185 34 A18 0.00685 -0.00685 0.00000 0.35245 35 A19 -0.04763 0.04763 -0.00075 0.35367 36 A20 0.01580 -0.01580 0.00001 0.35495 37 A21 0.03418 -0.03418 -0.00010 0.35505 38 A22 -0.04729 0.04729 0.00001 0.35513 39 A23 0.03420 -0.03420 -0.00155 0.41428 40 A24 0.01548 -0.01548 -0.01427 0.45114 41 A25 -0.05227 0.05227 -0.00010 0.45246 42 A26 -0.07802 0.07802 0.00208 0.46715 43 A27 0.12926 -0.12926 0.000001000.00000 44 A28 -0.00478 0.00478 0.000001000.00000 45 A29 0.00494 -0.00494 0.000001000.00000 46 A30 0.00710 -0.00710 0.000001000.00000 47 D1 -0.00130 0.00130 0.000001000.00000 48 D2 -0.07164 0.07164 0.000001000.00000 49 D3 0.04277 -0.04277 0.000001000.00000 50 D4 0.08029 -0.08029 0.000001000.00000 51 D5 0.00995 -0.00995 0.000001000.00000 52 D6 0.12436 -0.12436 0.000001000.00000 53 D7 -0.04413 0.04413 0.000001000.00000 54 D8 -0.11446 0.11446 0.000001000.00000 55 D9 -0.00005 0.00005 0.000001000.00000 56 D10 0.09726 -0.09726 0.000001000.00000 57 D11 0.02464 -0.02464 0.000001000.00000 58 D12 0.06637 -0.06637 0.000001000.00000 59 D13 0.08252 -0.08252 0.000001000.00000 60 D14 0.00990 -0.00990 0.000001000.00000 61 D15 0.05163 -0.05163 0.000001000.00000 62 D16 0.08627 -0.08627 0.000001000.00000 63 D17 0.01366 -0.01366 0.000001000.00000 64 D18 0.05539 -0.05539 0.000001000.00000 65 D19 -0.09559 0.09559 0.000001000.00000 66 D20 -0.02019 0.02019 0.000001000.00000 67 D21 -0.06416 0.06416 0.000001000.00000 68 D22 -0.08326 0.08326 0.000001000.00000 69 D23 -0.00786 0.00786 0.000001000.00000 70 D24 -0.05184 0.05184 0.000001000.00000 71 D25 -0.08607 0.08607 0.000001000.00000 72 D26 -0.01067 0.01067 0.000001000.00000 73 D27 -0.05465 0.05465 0.000001000.00000 74 D28 0.08877 -0.08877 0.000001000.00000 75 D29 0.07232 -0.07232 0.000001000.00000 76 D30 -0.06154 0.06154 0.000001000.00000 77 D31 -0.07799 0.07799 0.000001000.00000 78 D32 -0.04361 0.04361 0.000001000.00000 79 D33 -0.06006 0.06006 0.000001000.00000 80 D34 -0.00308 0.00308 0.000001000.00000 81 D35 -0.01721 0.01721 0.000001000.00000 82 D36 0.01092 -0.01092 0.000001000.00000 83 D37 -0.00322 0.00322 0.000001000.00000 84 D38 -0.08597 0.08597 0.000001000.00000 85 D39 0.05768 -0.05768 0.000001000.00000 86 D40 0.03729 -0.03729 0.000001000.00000 87 D41 -0.06933 0.06933 0.000001000.00000 88 D42 0.07431 -0.07431 0.000001000.00000 89 D43 0.05393 -0.05393 0.000001000.00000 RFO step: Lambda0=7.923550484D-02 Lambda=-2.28271646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.04862233 RMS(Int)= 0.00046197 Iteration 2 RMS(Cart)= 0.00051245 RMS(Int)= 0.00019718 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00019718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63619 -0.02266 0.00000 0.02137 0.02150 2.65769 R2 4.47329 0.00135 0.00000 0.17858 0.17863 4.65192 R3 2.08394 -0.01247 0.00000 0.03669 0.03669 2.12063 R4 2.08588 -0.01176 0.00000 0.03449 0.03449 2.12037 R5 4.47348 0.00134 0.00000 0.17873 0.17877 4.65226 R6 2.08412 -0.01251 0.00000 0.03687 0.03687 2.12099 R7 2.08596 -0.01178 0.00000 0.03457 0.03457 2.12054 R8 2.63956 -0.02180 0.00000 0.02961 0.02954 2.66911 R9 2.08940 -0.01215 0.00000 0.03611 0.03611 2.12551 R10 2.08300 -0.01240 0.00000 0.03612 0.03612 2.11912 R11 2.70299 -0.01193 0.00000 0.04396 0.04383 2.74682 R12 2.09703 -0.01324 0.00000 0.04029 0.04029 2.13732 R13 2.63952 -0.02176 0.00000 0.02955 0.02948 2.66900 R14 2.09706 -0.01324 0.00000 0.04032 0.04032 2.13738 R15 2.08936 -0.01214 0.00000 0.03608 0.03608 2.12545 R16 2.08317 -0.01243 0.00000 0.03631 0.03631 2.11948 A1 1.90509 -0.00131 0.00000 0.00100 0.00092 1.90601 A2 2.10099 0.00013 0.00000 0.00433 0.00420 2.10520 A3 2.10403 0.00002 0.00000 0.00896 0.00871 2.11274 A4 1.56772 0.00018 0.00000 -0.02424 -0.02416 1.54357 A5 1.56643 0.00012 0.00000 -0.01585 -0.01574 1.55069 A6 2.01152 0.00028 0.00000 0.00137 0.00091 2.01243 A7 1.90440 -0.00125 0.00000 0.00024 0.00016 1.90456 A8 2.10059 0.00017 0.00000 0.00391 0.00382 2.10441 A9 2.10365 0.00001 0.00000 0.00858 0.00834 2.11199 A10 1.57090 0.00007 0.00000 -0.02078 -0.02071 1.55019 A11 1.56671 0.00011 0.00000 -0.01561 -0.01550 1.55121 A12 2.01127 0.00028 0.00000 0.00118 0.00079 2.01207 A13 1.79992 -0.00065 0.00000 0.01674 0.01621 1.81614 A14 1.84727 -0.00109 0.00000 0.02655 0.02658 1.87384 A15 1.43021 0.00044 0.00000 -0.04564 -0.04555 1.38466 A16 2.09835 0.00011 0.00000 0.00140 0.00083 2.09918 A17 2.10589 0.00015 0.00000 -0.00097 -0.00078 2.10511 A18 1.99631 0.00036 0.00000 -0.00168 -0.00128 1.99503 A19 2.14468 0.00067 0.00000 0.01532 0.01519 2.15987 A20 2.06621 -0.00042 0.00000 -0.00496 -0.00489 2.06132 A21 2.04674 -0.00003 0.00000 -0.01095 -0.01092 2.03582 A22 2.14457 0.00069 0.00000 0.01521 0.01507 2.15964 A23 2.04673 -0.00004 0.00000 -0.01095 -0.01092 2.03581 A24 2.06631 -0.00044 0.00000 -0.00485 -0.00478 2.06153 A25 1.79954 -0.00064 0.00000 0.01638 0.01586 1.81540 A26 1.84588 -0.00107 0.00000 0.02506 0.02511 1.87099 A27 1.43279 0.00038 0.00000 -0.04290 -0.04282 1.38997 A28 2.09844 0.00009 0.00000 0.00153 0.00101 2.09945 A29 2.10556 0.00018 0.00000 -0.00132 -0.00114 2.10442 A30 1.99629 0.00037 0.00000 -0.00177 -0.00141 1.99488 D1 0.00022 -0.00002 0.00000 0.00042 0.00042 0.00063 D2 -1.77509 0.00065 0.00000 0.02444 0.02444 -1.75065 D3 1.77172 -0.00072 0.00000 -0.01493 -0.01502 1.75670 D4 1.77220 -0.00060 0.00000 -0.02721 -0.02722 1.74497 D5 -0.00311 0.00006 0.00000 -0.00320 -0.00320 -0.00631 D6 -2.73949 -0.00130 0.00000 -0.04256 -0.04265 -2.78214 D7 -1.77158 0.00071 0.00000 0.01538 0.01546 -1.75612 D8 2.73629 0.00137 0.00000 0.03940 0.03948 2.77578 D9 -0.00008 0.00001 0.00000 0.00003 0.00003 -0.00005 D10 0.83537 0.00041 0.00000 -0.03068 -0.03067 0.80470 D11 3.05326 -0.00037 0.00000 -0.00758 -0.00718 3.04608 D12 -1.25436 0.00014 0.00000 -0.02079 -0.02076 -1.27512 D13 -1.29907 0.00047 0.00000 -0.02566 -0.02570 -1.32477 D14 0.91881 -0.00030 0.00000 -0.00256 -0.00220 0.91661 D15 2.89438 0.00020 0.00000 -0.01577 -0.01578 2.87860 D16 2.97257 0.00019 0.00000 -0.02727 -0.02746 2.94511 D17 -1.09273 -0.00058 0.00000 -0.00416 -0.00397 -1.09669 D18 0.88284 -0.00008 0.00000 -0.01738 -0.01755 0.86530 D19 -0.83555 -0.00040 0.00000 0.03014 0.03015 -0.80541 D20 -3.05425 0.00037 0.00000 0.00614 0.00572 -3.04852 D21 1.25402 -0.00015 0.00000 0.02008 0.02007 1.27409 D22 1.29961 -0.00046 0.00000 0.02589 0.02594 1.32555 D23 -0.91909 0.00031 0.00000 0.00189 0.00152 -0.91756 D24 -2.89400 -0.00021 0.00000 0.01583 0.01587 -2.87813 D25 -2.97230 -0.00019 0.00000 0.02720 0.02737 -2.94493 D26 1.09219 0.00059 0.00000 0.00320 0.00295 1.09514 D27 -0.88273 0.00007 0.00000 0.01713 0.01730 -0.86543 D28 0.98634 0.00189 0.00000 -0.02748 -0.02779 0.95855 D29 -1.90744 0.00086 0.00000 -0.02302 -0.02316 -1.93060 D30 3.03544 0.00005 0.00000 0.02051 0.02026 3.05570 D31 0.14166 -0.00098 0.00000 0.02497 0.02489 0.16655 D32 -0.55544 0.00172 0.00000 0.01688 0.01678 -0.53866 D33 2.83396 0.00069 0.00000 0.02134 0.02141 2.85537 D34 0.00091 -0.00002 0.00000 0.00100 0.00100 0.00191 D35 -2.89542 -0.00098 0.00000 0.00472 0.00488 -2.89055 D36 2.89729 0.00094 0.00000 -0.00267 -0.00284 2.89445 D37 0.00095 -0.00001 0.00000 0.00105 0.00104 0.00199 D38 -0.98724 -0.00188 0.00000 0.02657 0.02687 -0.96037 D39 -3.03431 -0.00006 0.00000 -0.01926 -0.01902 -3.05332 D40 0.55729 -0.00178 0.00000 -0.01484 -0.01474 0.54255 D41 1.90649 -0.00086 0.00000 0.02204 0.02218 1.92867 D42 -0.14057 0.00096 0.00000 -0.02378 -0.02371 -0.16428 D43 -2.83216 -0.00075 0.00000 -0.01937 -0.01943 -2.85160 Item Value Threshold Converged? Maximum Force 0.022665 0.000450 NO RMS Force 0.005984 0.000300 NO Maximum Displacement 0.133654 0.001800 NO RMS Displacement 0.048591 0.001200 NO Predicted change in Energy= 1.002075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713766 0.702634 -0.231195 2 6 0 -1.714145 -0.703753 -0.232138 3 6 0 0.500862 -1.511337 0.476626 4 6 0 1.407219 -0.726596 -0.270139 5 6 0 1.406574 0.726958 -0.270906 6 6 0 0.500848 1.511388 0.476842 7 1 0 -1.582962 1.274800 -1.187658 8 1 0 -2.170416 1.280946 0.614984 9 1 0 -1.589614 -1.274039 -1.190784 10 1 0 -2.171308 -1.282277 0.613740 11 1 0 0.499537 -2.631117 0.370789 12 1 0 0.093381 -1.139481 1.452941 13 1 0 2.005510 -1.233956 -1.084907 14 1 0 2.002807 1.233994 -1.087424 15 1 0 0.496357 2.630887 0.368489 16 1 0 0.098840 1.140890 1.456158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406387 0.000000 3 C 3.210491 2.461868 0.000000 4 C 3.432894 3.121679 1.412430 0.000000 5 C 3.120688 3.433268 2.527663 1.453555 0.000000 6 C 2.461690 3.211806 3.022725 2.527462 1.412373 7 H 1.122187 2.201113 3.856775 3.713301 3.174569 8 H 1.122049 2.205636 3.866744 4.196801 3.726467 9 H 2.200786 1.122379 2.684521 3.182497 3.718509 10 H 2.205250 1.122140 2.685472 3.727718 4.197721 11 H 4.046602 2.996438 1.124771 2.204966 3.537111 12 H 3.081474 2.509283 1.121388 2.205822 2.860021 13 H 4.279277 3.852812 2.186158 1.131022 2.206016 14 H 3.850765 4.278097 3.498419 2.206036 1.131053 15 H 2.993731 4.045602 4.143637 3.536977 2.205054 16 H 2.514910 3.088684 2.855768 2.859977 2.205507 6 7 8 9 10 6 C 0.000000 7 H 2.677461 0.000000 8 H 2.684742 1.895958 0.000000 9 H 3.861297 2.548850 3.182150 0.000000 10 H 3.868297 3.182739 2.563223 1.895980 0.000000 11 H 4.143862 4.692733 4.742627 2.940191 3.001967 12 H 2.854103 3.951157 3.418393 3.136855 2.419394 13 H 3.498568 4.379673 5.162627 3.596906 4.509273 14 H 2.186266 3.587401 4.507348 4.382511 5.162249 15 H 1.124739 2.929868 2.999129 4.693725 4.742303 16 H 1.121579 3.136264 2.424192 3.960942 3.425635 11 12 13 14 15 11 H 0.000000 12 H 1.887060 0.000000 13 H 2.517750 3.178968 0.000000 14 H 4.396054 3.966453 2.467953 0.000000 15 H 5.262005 3.943868 4.396238 2.518012 0.000000 16 H 3.945456 2.280380 3.966396 3.178612 1.887097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714715 -0.704412 -0.220426 2 6 0 1.716508 0.701974 -0.221260 3 6 0 -0.502302 1.511726 0.472984 4 6 0 -1.404514 0.727946 -0.279785 5 6 0 -1.405319 -0.725608 -0.280657 6 6 0 -0.505316 -1.510997 0.472971 7 1 0 1.589630 -1.276381 -1.177772 8 1 0 2.165211 -1.283240 0.628694 9 1 0 1.598855 1.272451 -1.180660 10 1 0 2.168678 1.279980 0.627650 11 1 0 -0.499159 2.631512 0.367244 12 1 0 -0.101623 1.139395 1.451930 13 1 0 -1.996925 1.235961 -1.098430 14 1 0 -1.996678 -1.231990 -1.101117 15 1 0 -0.501234 -2.630492 0.364564 16 1 0 -0.109386 -1.140970 1.454938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0585005 3.0412200 1.9988285 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5692214732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 0.001494 0.000218 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531184856 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0140 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011919833 -0.017878827 -0.006625680 2 6 -0.012363424 0.017977498 -0.006693446 3 6 0.025614307 0.007104687 0.005024417 4 6 -0.016513378 -0.010990292 0.000526780 5 6 -0.016535156 0.010935551 0.000523778 6 6 0.025687567 -0.007035205 0.005087291 7 1 -0.000973225 -0.012728039 0.020525496 8 1 0.010887407 -0.012392134 -0.015868428 9 1 -0.000522409 0.012644908 0.020701731 10 1 0.010845780 0.012404479 -0.015928370 11 1 -0.000955263 0.023580535 -0.000032062 12 1 0.007202126 -0.006612842 -0.022081460 13 1 -0.013286279 0.011222825 0.018503090 14 1 -0.013265536 -0.011224906 0.018526522 15 1 -0.000837951 -0.023562610 0.000054873 16 1 0.006935266 0.006554374 -0.022244534 ------------------------------------------------------------------- Cartesian Forces: Max 0.025687567 RMS 0.013749710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044057823 RMS 0.011553945 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00834 0.01259 0.02180 0.02326 0.02434 Eigenvalues --- 0.03727 0.04137 0.04403 0.04881 0.04902 Eigenvalues --- 0.05024 0.05994 0.06849 0.07109 0.07138 Eigenvalues --- 0.07583 0.07956 0.08391 0.08816 0.08887 Eigenvalues --- 0.09423 0.10692 0.11090 0.15483 0.15695 Eigenvalues --- 0.20066 0.20452 0.20612 0.29009 0.34918 Eigenvalues --- 0.34996 0.35126 0.35185 0.35245 0.35365 Eigenvalues --- 0.35495 0.35505 0.35513 0.41674 0.44542 Eigenvalues --- 0.45486 0.467421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D20 D12 D21 D14 1 0.22027 0.22021 0.21911 0.21904 0.21590 D23 D26 D17 D15 D24 1 0.21575 0.21545 0.21534 0.21473 0.21458 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.09196 0.09196 -0.04573 0.07956 2 R2 -0.52122 0.52122 -0.00257 0.01259 3 R3 -0.12427 0.12427 0.00000 0.02180 4 R4 -0.11672 0.11672 0.00041 0.02326 5 R5 -0.52167 0.52167 0.00002 0.02434 6 R6 -0.12489 0.12489 0.00041 0.03727 7 R7 -0.11701 0.11701 -0.00593 0.04137 8 R8 -0.11333 0.11333 -0.00008 0.04403 9 R9 -0.12206 0.12206 0.00009 0.04881 10 R10 -0.12277 0.12277 -0.00009 0.04902 11 R11 -0.13846 0.13846 -0.00036 0.05024 12 R12 -0.13510 0.13510 0.00000 0.05994 13 R13 -0.11306 0.11306 0.00012 0.06849 14 R14 -0.13520 0.13520 0.00069 0.07109 15 R15 -0.12195 0.12195 0.00013 0.07138 16 R16 -0.12341 0.12341 0.00095 0.07583 17 A1 -0.00648 0.00648 0.00000 0.00834 18 A2 -0.00818 0.00818 0.00007 0.08391 19 A3 -0.02294 0.02294 -0.00003 0.08816 20 A4 0.06638 -0.06638 0.00010 0.08887 21 A5 0.03694 -0.03694 -0.00059 0.09423 22 A6 -0.00114 0.00114 0.00014 0.10692 23 A7 -0.00396 0.00396 0.00176 0.11090 24 A8 -0.00696 0.00696 -0.00002 0.15483 25 A9 -0.02170 0.02170 0.00036 0.15695 26 A10 0.05491 -0.05491 0.00013 0.20066 27 A11 0.03613 -0.03613 -0.00357 0.20452 28 A12 -0.00088 0.00088 -0.00006 0.20612 29 A13 -0.05868 0.05868 -0.04173 0.29009 30 A14 -0.09270 0.09270 0.00000 0.34918 31 A15 0.12994 -0.12994 0.00131 0.34996 32 A16 0.00484 -0.00484 0.00000 0.35126 33 A17 0.00667 -0.00667 0.00087 0.35185 34 A18 0.00601 -0.00601 -0.00001 0.35245 35 A19 -0.04887 0.04887 0.00117 0.35365 36 A20 0.01585 -0.01585 0.00002 0.35495 37 A21 0.03332 -0.03332 -0.00018 0.35505 38 A22 -0.04843 0.04843 0.00002 0.35513 39 A23 0.03330 -0.03330 -0.00334 0.41674 40 A24 0.01549 -0.01549 -0.02504 0.44542 41 A25 -0.05753 0.05753 -0.00004 0.45486 42 A26 -0.08789 0.08789 0.00197 0.46742 43 A27 0.12085 -0.12085 0.000001000.00000 44 A28 0.00408 -0.00408 0.000001000.00000 45 A29 0.00790 -0.00790 0.000001000.00000 46 A30 0.00661 -0.00661 0.000001000.00000 47 D1 -0.00137 0.00137 0.000001000.00000 48 D2 -0.06414 0.06414 0.000001000.00000 49 D3 0.03123 -0.03123 0.000001000.00000 50 D4 0.07349 -0.07349 0.000001000.00000 51 D5 0.01072 -0.01072 0.000001000.00000 52 D6 0.10610 -0.10610 0.000001000.00000 53 D7 -0.03270 0.03270 0.000001000.00000 54 D8 -0.09547 0.09547 0.000001000.00000 55 D9 -0.00009 0.00009 0.000001000.00000 56 D10 0.10765 -0.10765 0.000001000.00000 57 D11 0.02879 -0.02879 0.000001000.00000 58 D12 0.07324 -0.07324 0.000001000.00000 59 D13 0.09150 -0.09150 0.000001000.00000 60 D14 0.01265 -0.01265 0.000001000.00000 61 D15 0.05709 -0.05709 0.000001000.00000 62 D16 0.09644 -0.09644 0.000001000.00000 63 D17 0.01759 -0.01759 0.000001000.00000 64 D18 0.06203 -0.06203 0.000001000.00000 65 D19 -0.10591 0.10591 0.000001000.00000 66 D20 -0.02380 0.02380 0.000001000.00000 67 D21 -0.07095 0.07095 0.000001000.00000 68 D22 -0.09240 0.09240 0.000001000.00000 69 D23 -0.01029 0.01029 0.000001000.00000 70 D24 -0.05744 0.05744 0.000001000.00000 71 D25 -0.09617 0.09617 0.000001000.00000 72 D26 -0.01405 0.01405 0.000001000.00000 73 D27 -0.06120 0.06120 0.000001000.00000 74 D28 0.10420 -0.10420 0.000001000.00000 75 D29 0.09748 -0.09748 0.000001000.00000 76 D30 -0.06306 0.06306 0.000001000.00000 77 D31 -0.06977 0.06977 0.000001000.00000 78 D32 -0.01682 0.01682 0.000001000.00000 79 D33 -0.02354 0.02354 0.000001000.00000 80 D34 -0.00329 0.00329 0.000001000.00000 81 D35 -0.00798 0.00798 0.000001000.00000 82 D36 0.00124 -0.00124 0.000001000.00000 83 D37 -0.00345 0.00345 0.000001000.00000 84 D38 -0.10117 0.10117 0.000001000.00000 85 D39 0.05895 -0.05895 0.000001000.00000 86 D40 0.01004 -0.01004 0.000001000.00000 87 D41 -0.09423 0.09423 0.000001000.00000 88 D42 0.06589 -0.06589 0.000001000.00000 89 D43 0.01697 -0.01697 0.000001000.00000 RFO step: Lambda0=1.003980946D-01 Lambda=-8.40267842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.149 Iteration 1 RMS(Cart)= 0.04999352 RMS(Int)= 0.00047011 Iteration 2 RMS(Cart)= 0.00052196 RMS(Int)= 0.00021583 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65769 -0.04406 0.00000 0.02209 0.02224 2.67993 R2 4.65192 0.00203 0.00000 0.18037 0.18042 4.83234 R3 2.12063 -0.02410 0.00000 0.03549 0.03549 2.15612 R4 2.12037 -0.02278 0.00000 0.03327 0.03327 2.15363 R5 4.65226 0.00204 0.00000 0.18057 0.18062 4.83288 R6 2.12099 -0.02417 0.00000 0.03568 0.03568 2.15667 R7 2.12054 -0.02282 0.00000 0.03336 0.03336 2.15389 R8 2.66911 -0.04201 0.00000 0.02951 0.02943 2.69854 R9 2.12551 -0.02347 0.00000 0.03486 0.03486 2.16037 R10 2.11912 -0.02404 0.00000 0.03500 0.03500 2.15412 R11 2.74682 -0.02327 0.00000 0.04174 0.04159 2.78841 R12 2.13732 -0.02539 0.00000 0.03871 0.03871 2.17604 R13 2.66900 -0.04193 0.00000 0.02943 0.02934 2.69834 R14 2.13738 -0.02540 0.00000 0.03875 0.03875 2.17613 R15 2.12545 -0.02345 0.00000 0.03483 0.03483 2.16028 R16 2.11948 -0.02408 0.00000 0.03520 0.03520 2.15468 A1 1.90601 -0.00254 0.00000 0.00066 0.00058 1.90659 A2 2.10520 0.00018 0.00000 0.00320 0.00311 2.10831 A3 2.11274 -0.00007 0.00000 0.00769 0.00744 2.12018 A4 1.54357 0.00041 0.00000 -0.02344 -0.02337 1.52019 A5 1.55069 0.00043 0.00000 -0.01387 -0.01377 1.53691 A6 2.01243 0.00055 0.00000 0.00144 0.00104 2.01347 A7 1.90456 -0.00244 0.00000 -0.00017 -0.00025 1.90431 A8 2.10441 0.00025 0.00000 0.00283 0.00278 2.10719 A9 2.11199 -0.00008 0.00000 0.00731 0.00707 2.11906 A10 1.55019 0.00021 0.00000 -0.01984 -0.01979 1.53040 A11 1.55121 0.00041 0.00000 -0.01358 -0.01347 1.53773 A12 2.01207 0.00053 0.00000 0.00137 0.00105 2.01311 A13 1.81614 -0.00075 0.00000 0.01711 0.01653 1.83266 A14 1.87384 -0.00202 0.00000 0.02885 0.02894 1.90278 A15 1.38466 0.00054 0.00000 -0.04455 -0.04443 1.34023 A16 2.09918 0.00016 0.00000 -0.00174 -0.00238 2.09679 A17 2.10511 0.00027 0.00000 -0.00106 -0.00086 2.10425 A18 1.99503 0.00065 0.00000 -0.00030 0.00015 1.99519 A19 2.15987 0.00118 0.00000 0.01544 0.01530 2.17517 A20 2.06132 -0.00074 0.00000 -0.00473 -0.00465 2.05667 A21 2.03582 -0.00004 0.00000 -0.01038 -0.01035 2.02546 A22 2.15964 0.00122 0.00000 0.01531 0.01516 2.17480 A23 2.03581 -0.00005 0.00000 -0.01038 -0.01035 2.02546 A24 2.06153 -0.00078 0.00000 -0.00461 -0.00453 2.05699 A25 1.81540 -0.00073 0.00000 0.01674 0.01617 1.83157 A26 1.87099 -0.00198 0.00000 0.02730 0.02740 1.89839 A27 1.38997 0.00042 0.00000 -0.04167 -0.04156 1.34841 A28 2.09945 0.00012 0.00000 -0.00147 -0.00206 2.09739 A29 2.10442 0.00032 0.00000 -0.00145 -0.00126 2.10316 A30 1.99488 0.00066 0.00000 -0.00049 -0.00010 1.99478 D1 0.00063 -0.00003 0.00000 0.00044 0.00043 0.00106 D2 -1.75065 0.00120 0.00000 0.02404 0.02402 -1.72663 D3 1.75670 -0.00120 0.00000 -0.01333 -0.01342 1.74329 D4 1.74497 -0.00112 0.00000 -0.02694 -0.02694 1.71804 D5 -0.00631 0.00012 0.00000 -0.00334 -0.00334 -0.00966 D6 -2.78214 -0.00228 0.00000 -0.04071 -0.04078 -2.82292 D7 -1.75612 0.00118 0.00000 0.01384 0.01392 -1.74220 D8 2.77578 0.00241 0.00000 0.03744 0.03751 2.81329 D9 -0.00005 0.00002 0.00000 0.00007 0.00008 0.00003 D10 0.80470 0.00072 0.00000 -0.03203 -0.03201 0.77269 D11 3.04608 -0.00069 0.00000 -0.00845 -0.00799 3.03809 D12 -1.27512 0.00026 0.00000 -0.02169 -0.02166 -1.29677 D13 -1.32477 0.00084 0.00000 -0.02636 -0.02641 -1.35118 D14 0.91661 -0.00057 0.00000 -0.00278 -0.00239 0.91422 D15 2.87860 0.00037 0.00000 -0.01602 -0.01606 2.86254 D16 2.94511 0.00032 0.00000 -0.02917 -0.02936 2.91576 D17 -1.09669 -0.00109 0.00000 -0.00559 -0.00534 -1.10203 D18 0.86530 -0.00015 0.00000 -0.01884 -0.01901 0.84629 D19 -0.80541 -0.00071 0.00000 0.03147 0.03146 -0.77395 D20 -3.04852 0.00070 0.00000 0.00688 0.00639 -3.04213 D21 1.27409 -0.00027 0.00000 0.02098 0.02096 1.29506 D22 1.32555 -0.00082 0.00000 0.02661 0.02669 1.35224 D23 -0.91756 0.00059 0.00000 0.00203 0.00162 -0.91594 D24 -2.87813 -0.00039 0.00000 0.01612 0.01619 -2.86194 D25 -2.94493 -0.00031 0.00000 0.02905 0.02923 -2.91570 D26 1.09514 0.00110 0.00000 0.00446 0.00416 1.09930 D27 -0.86543 0.00013 0.00000 0.01856 0.01872 -0.84670 D28 0.95855 0.00336 0.00000 -0.02951 -0.02983 0.92873 D29 -1.93060 0.00150 0.00000 -0.02946 -0.02959 -1.96020 D30 3.05570 0.00019 0.00000 0.02145 0.02112 3.07682 D31 0.16655 -0.00167 0.00000 0.02150 0.02136 0.18790 D32 -0.53866 0.00310 0.00000 0.01346 0.01335 -0.52532 D33 2.85537 0.00124 0.00000 0.01350 0.01358 2.86895 D34 0.00191 -0.00004 0.00000 0.00106 0.00106 0.00296 D35 -2.89055 -0.00176 0.00000 0.00048 0.00067 -2.88987 D36 2.89445 0.00170 0.00000 0.00170 0.00150 2.89595 D37 0.00199 -0.00002 0.00000 0.00112 0.00111 0.00311 D38 -0.96037 -0.00335 0.00000 0.02852 0.02884 -0.93153 D39 -3.05332 -0.00022 0.00000 -0.02016 -0.01985 -3.07317 D40 0.54255 -0.00321 0.00000 -0.01134 -0.01123 0.53132 D41 1.92867 -0.00150 0.00000 0.02840 0.02853 1.95720 D42 -0.16428 0.00163 0.00000 -0.02028 -0.02016 -0.18444 D43 -2.85160 -0.00136 0.00000 -0.01146 -0.01154 -2.86314 Item Value Threshold Converged? Maximum Force 0.044058 0.000450 NO RMS Force 0.011554 0.000300 NO Maximum Displacement 0.141431 0.001800 NO RMS Displacement 0.049976 0.001200 NO Predicted change in Energy= 1.541157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785454 0.708212 -0.230320 2 6 0 -1.786080 -0.709944 -0.231858 3 6 0 0.526667 -1.548937 0.466598 4 6 0 1.449514 -0.737497 -0.260807 5 6 0 1.448573 0.738067 -0.262041 6 6 0 0.526685 1.549060 0.466871 7 1 0 -1.642256 1.293377 -1.199281 8 1 0 -2.221046 1.302548 0.639066 9 1 0 -1.652644 -1.292175 -1.204319 10 1 0 -2.222572 -1.304758 0.636931 11 1 0 0.557227 -2.687007 0.362637 12 1 0 0.076855 -1.179030 1.446513 13 1 0 2.080351 -1.243481 -1.080561 14 1 0 2.076241 1.243500 -1.084632 15 1 0 0.552299 2.686828 0.358876 16 1 0 0.085365 1.181179 1.451745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418157 0.000000 3 C 3.305498 2.557450 0.000000 4 C 3.543447 3.235841 1.428005 0.000000 5 C 3.234320 3.544098 2.571228 1.475565 0.000000 6 C 2.557164 3.307598 3.097996 2.570889 1.427900 7 H 1.140969 2.229325 3.944380 3.816311 3.277196 8 H 1.139653 2.235582 3.963664 4.294713 3.820568 9 H 2.228870 1.141262 2.758131 3.289569 3.824568 10 H 2.235005 1.139791 2.765313 3.822556 4.296347 11 H 4.167405 3.123026 1.143218 2.232811 3.593863 12 H 3.137140 2.550980 1.139910 2.234745 2.911362 13 H 4.413215 3.994278 2.213807 1.151509 2.235095 14 H 3.991123 4.411427 3.550380 2.235134 1.151558 15 H 3.118840 4.165939 4.237212 3.593745 2.233051 16 H 2.559883 3.148519 2.935778 2.911194 2.234222 6 7 8 9 10 6 C 0.000000 7 H 2.746952 0.000000 8 H 2.764136 1.927331 0.000000 9 H 3.951578 2.585578 3.233224 0.000000 10 H 3.966310 3.233999 2.607307 1.927479 0.000000 11 H 4.237459 4.808407 4.869473 3.047038 3.116591 12 H 2.933346 4.008537 3.477146 3.167156 2.441024 13 H 3.550592 4.506390 5.285963 3.735364 4.633431 14 H 2.213967 3.720598 4.630475 4.510937 5.285565 15 H 1.143169 3.030781 3.112264 4.810179 4.869291 16 H 1.140209 3.166260 2.448409 4.024031 3.488607 11 12 13 14 15 11 H 0.000000 12 H 1.918213 0.000000 13 H 2.546860 3.225563 0.000000 14 H 4.455432 4.033967 2.486988 0.000000 15 H 5.373839 4.043991 4.455811 2.547412 0.000000 16 H 4.046193 2.360230 4.033797 3.225008 1.918168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785566 -0.710854 -0.216444 2 6 0 1.788230 0.707300 -0.217826 3 6 0 -0.528849 1.549531 0.462130 4 6 0 -1.446984 0.739479 -0.272745 5 6 0 -1.448141 -0.736085 -0.274128 6 6 0 -0.533294 -1.548463 0.462076 7 1 0 1.649316 -1.295723 -1.186585 8 1 0 2.213317 -1.305893 0.656349 9 1 0 1.663437 1.289812 -1.191266 10 1 0 2.218583 1.301408 0.654500 11 1 0 -0.556948 2.687653 0.358047 12 1 0 -0.087446 1.178889 1.445585 13 1 0 -2.070498 1.246441 -1.097484 14 1 0 -2.069906 -1.240543 -1.101784 15 1 0 -0.559665 -2.686183 0.353759 16 1 0 -0.099368 -1.181306 1.450499 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9294712 2.8548554 1.8830399 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1319084435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000012 0.001248 0.000193 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516061990 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0156 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014855259 -0.025380270 -0.008228567 2 6 -0.015585215 0.025558401 -0.008314538 3 6 0.035439570 0.010878581 0.007106709 4 6 -0.022510823 -0.015867412 0.000366854 5 6 -0.022565346 0.015771575 0.000346035 6 6 0.035557335 -0.010733959 0.007186970 7 1 -0.001944345 -0.018108217 0.028953297 8 1 0.014352390 -0.017832317 -0.023004006 9 1 -0.001202671 0.017958635 0.029236529 10 1 0.014282046 0.017845136 -0.023091062 11 1 -0.002166497 0.033316249 0.000127259 12 1 0.011238215 -0.009305596 -0.031026755 13 1 -0.019458154 0.015474560 0.025649588 14 1 -0.019406619 -0.015471015 0.025702115 15 1 -0.001944132 -0.033298419 0.000288708 16 1 0.010769504 0.009194069 -0.031299136 ------------------------------------------------------------------- Cartesian Forces: Max 0.035557335 RMS 0.019291408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062838128 RMS 0.016358247 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00820 0.01179 0.02179 0.02293 0.02423 Eigenvalues --- 0.03630 0.03849 0.04331 0.04799 0.04816 Eigenvalues --- 0.04989 0.06057 0.06798 0.07010 0.07080 Eigenvalues --- 0.07516 0.07873 0.08355 0.08825 0.08916 Eigenvalues --- 0.09577 0.10937 0.11122 0.15503 0.15706 Eigenvalues --- 0.20133 0.20348 0.20734 0.28513 0.34918 Eigenvalues --- 0.34994 0.35126 0.35184 0.35245 0.35364 Eigenvalues --- 0.35495 0.35504 0.35513 0.41900 0.44191 Eigenvalues --- 0.45705 0.467831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D20 D12 D21 D14 1 0.22125 0.22114 0.21940 0.21927 0.21725 D23 D26 D17 D15 D24 1 0.21698 0.21658 0.21645 0.21540 0.21512 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.10669 0.10669 -0.06901 0.07873 2 R2 -0.50629 0.50629 -0.00374 0.01179 3 R3 -0.12781 0.12781 0.00000 0.02179 4 R4 -0.11986 0.11986 -0.00118 0.02293 5 R5 -0.50682 0.50682 0.00002 0.02423 6 R6 -0.12846 0.12846 0.00106 0.03630 7 R7 -0.12017 0.12017 0.00792 0.03849 8 R8 -0.12428 0.12428 -0.00001 0.04331 9 R9 -0.12528 0.12528 0.00034 0.04799 10 R10 -0.12660 0.12660 -0.00035 0.04816 11 R11 -0.13588 0.13588 -0.00083 0.04989 12 R12 -0.13786 0.13786 0.00000 0.06057 13 R13 -0.12392 0.12392 0.00015 0.06798 14 R14 -0.13797 0.13797 0.00045 0.07010 15 R15 -0.12517 0.12517 0.00009 0.07080 16 R16 -0.12727 0.12727 0.00088 0.07516 17 A1 -0.00738 0.00738 0.00000 0.00820 18 A2 -0.00432 0.00432 0.00011 0.08355 19 A3 -0.01886 0.01886 -0.00005 0.08825 20 A4 0.06065 -0.06065 -0.00004 0.08916 21 A5 0.02766 -0.02766 -0.00103 0.09577 22 A6 -0.00070 0.00070 -0.00017 0.10937 23 A7 -0.00469 0.00469 0.00282 0.11122 24 A8 -0.00320 0.00320 -0.00003 0.15503 25 A9 -0.01758 0.01758 0.00045 0.15706 26 A10 0.04860 -0.04860 0.00023 0.20133 27 A11 0.02671 -0.02671 -0.00519 0.20348 28 A12 -0.00074 0.00074 -0.00019 0.20734 29 A13 -0.06154 0.06154 -0.05912 0.28513 30 A14 -0.10184 0.10184 -0.00001 0.34918 31 A15 0.12152 -0.12152 0.00180 0.34994 32 A16 0.01529 -0.01529 0.00000 0.35126 33 A17 0.00844 -0.00844 0.00119 0.35184 34 A18 0.00390 -0.00390 -0.00001 0.35245 35 A19 -0.04927 0.04927 0.00148 0.35364 36 A20 0.01547 -0.01547 0.00003 0.35495 37 A21 0.03188 -0.03188 -0.00026 0.35504 38 A22 -0.04875 0.04875 0.00004 0.35513 39 A23 0.03181 -0.03181 -0.00507 0.41900 40 A24 0.01507 -0.01507 -0.03339 0.44191 41 A25 -0.06039 0.06039 -0.00005 0.45705 42 A26 -0.09685 0.09685 0.00168 0.46783 43 A27 0.11193 -0.11193 0.000001000.00000 44 A28 0.01409 -0.01409 0.000001000.00000 45 A29 0.00985 -0.00985 0.000001000.00000 46 A30 0.00492 -0.00492 0.000001000.00000 47 D1 -0.00142 0.00142 0.000001000.00000 48 D2 -0.05744 0.05744 0.000001000.00000 49 D3 0.02095 -0.02095 0.000001000.00000 50 D4 0.06734 -0.06734 0.000001000.00000 51 D5 0.01132 -0.01132 0.000001000.00000 52 D6 0.08971 -0.08971 0.000001000.00000 53 D7 -0.02253 0.02253 0.000001000.00000 54 D8 -0.07856 0.07856 0.000001000.00000 55 D9 -0.00016 0.00016 0.000001000.00000 56 D10 0.11568 -0.11568 0.000001000.00000 57 D11 0.03182 -0.03182 0.000001000.00000 58 D12 0.07843 -0.07843 0.000001000.00000 59 D13 0.09847 -0.09847 0.000001000.00000 60 D14 0.01461 -0.01461 0.000001000.00000 61 D15 0.06122 -0.06122 0.000001000.00000 62 D16 0.10492 -0.10492 0.000001000.00000 63 D17 0.02106 -0.02106 0.000001000.00000 64 D18 0.06767 -0.06767 0.000001000.00000 65 D19 -0.11391 0.11391 0.000001000.00000 66 D20 -0.02628 0.02628 0.000001000.00000 67 D21 -0.07609 0.07609 0.000001000.00000 68 D22 -0.09953 0.09953 0.000001000.00000 69 D23 -0.01190 0.01190 0.000001000.00000 70 D24 -0.06170 0.06170 0.000001000.00000 71 D25 -0.10460 0.10460 0.000001000.00000 72 D26 -0.01697 0.01697 0.000001000.00000 73 D27 -0.06678 0.06678 0.000001000.00000 74 D28 0.11678 -0.11678 0.000001000.00000 75 D29 0.12081 -0.12081 0.000001000.00000 76 D30 -0.06347 0.06347 0.000001000.00000 77 D31 -0.05945 0.05945 0.000001000.00000 78 D32 0.00653 -0.00653 0.000001000.00000 79 D33 0.01056 -0.01056 0.000001000.00000 80 D34 -0.00345 0.00345 0.000001000.00000 81 D35 0.00220 -0.00220 0.000001000.00000 82 D36 -0.00929 0.00929 0.000001000.00000 83 D37 -0.00365 0.00365 0.000001000.00000 84 D38 -0.11356 0.11356 0.000001000.00000 85 D39 0.05925 -0.05925 0.000001000.00000 86 D40 -0.01367 0.01367 0.000001000.00000 87 D41 -0.11734 0.11734 0.000001000.00000 88 D42 0.05547 -0.05547 0.000001000.00000 89 D43 -0.01745 0.01745 0.000001000.00000 RFO step: Lambda0=1.188089156D-01 Lambda=-1.60543886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.05153299 RMS(Int)= 0.00049809 Iteration 2 RMS(Cart)= 0.00054935 RMS(Int)= 0.00024346 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00024346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67993 -0.06284 0.00000 0.02057 0.02074 2.70067 R2 4.83234 0.00234 0.00000 0.18358 0.18364 5.01598 R3 2.15612 -0.03412 0.00000 0.03286 0.03286 2.18898 R4 2.15363 -0.03233 0.00000 0.03067 0.03067 2.18430 R5 4.83288 0.00237 0.00000 0.18386 0.18391 5.01679 R6 2.15667 -0.03422 0.00000 0.03306 0.03306 2.18973 R7 2.15389 -0.03238 0.00000 0.03076 0.03076 2.18465 R8 2.69854 -0.05940 0.00000 0.02732 0.02722 2.72576 R9 2.16037 -0.03324 0.00000 0.03220 0.03220 2.19257 R10 2.15412 -0.03413 0.00000 0.03244 0.03244 2.18656 R11 2.78841 -0.03302 0.00000 0.03840 0.03823 2.82665 R12 2.17604 -0.03572 0.00000 0.03567 0.03567 2.21171 R13 2.69834 -0.05928 0.00000 0.02722 0.02712 2.72546 R14 2.17613 -0.03573 0.00000 0.03570 0.03570 2.21183 R15 2.16028 -0.03321 0.00000 0.03217 0.03217 2.19245 R16 2.15468 -0.03417 0.00000 0.03265 0.03265 2.18734 A1 1.90659 -0.00357 0.00000 0.00034 0.00025 1.90684 A2 2.10831 0.00016 0.00000 0.00245 0.00241 2.11072 A3 2.12018 -0.00019 0.00000 0.00615 0.00589 2.12607 A4 1.52019 0.00062 0.00000 -0.02283 -0.02277 1.49743 A5 1.53691 0.00080 0.00000 -0.01195 -0.01185 1.52506 A6 2.01347 0.00079 0.00000 0.00172 0.00137 2.01484 A7 1.90431 -0.00344 0.00000 -0.00055 -0.00064 1.90366 A8 2.10719 0.00028 0.00000 0.00214 0.00213 2.10932 A9 2.11906 -0.00020 0.00000 0.00577 0.00551 2.12457 A10 1.53040 0.00035 0.00000 -0.01906 -0.01901 1.51139 A11 1.53773 0.00079 0.00000 -0.01158 -0.01148 1.52625 A12 2.01311 0.00075 0.00000 0.00175 0.00147 2.01459 A13 1.83266 -0.00053 0.00000 0.01754 0.01688 1.84954 A14 1.90278 -0.00280 0.00000 0.03150 0.03166 1.93444 A15 1.34023 0.00034 0.00000 -0.04372 -0.04357 1.29666 A16 2.09679 0.00025 0.00000 -0.00527 -0.00599 2.09080 A17 2.10425 0.00041 0.00000 -0.00085 -0.00064 2.10361 A18 1.99519 0.00082 0.00000 0.00110 0.00160 1.99678 A19 2.17517 0.00158 0.00000 0.01604 0.01588 2.19105 A20 2.05667 -0.00102 0.00000 -0.00475 -0.00467 2.05200 A21 2.02546 -0.00005 0.00000 -0.01007 -0.01005 2.01542 A22 2.17480 0.00164 0.00000 0.01589 0.01572 2.19053 A23 2.02546 -0.00006 0.00000 -0.01006 -0.01003 2.01543 A24 2.05699 -0.00106 0.00000 -0.00463 -0.00455 2.05245 A25 1.83157 -0.00052 0.00000 0.01717 0.01652 1.84808 A26 1.89839 -0.00274 0.00000 0.02988 0.03005 1.92845 A27 1.34841 0.00018 0.00000 -0.04069 -0.04054 1.30787 A28 2.09739 0.00019 0.00000 -0.00487 -0.00553 2.09186 A29 2.10316 0.00048 0.00000 -0.00128 -0.00107 2.10209 A30 1.99478 0.00085 0.00000 0.00077 0.00120 1.99598 D1 0.00106 -0.00005 0.00000 0.00045 0.00044 0.00151 D2 -1.72663 0.00166 0.00000 0.02360 0.02357 -1.70306 D3 1.74329 -0.00149 0.00000 -0.01185 -0.01194 1.73135 D4 1.71804 -0.00154 0.00000 -0.02666 -0.02664 1.69140 D5 -0.00966 0.00017 0.00000 -0.00351 -0.00351 -0.01317 D6 -2.82292 -0.00298 0.00000 -0.03897 -0.03903 -2.86195 D7 -1.74220 0.00147 0.00000 0.01244 0.01252 -1.72968 D8 2.81329 0.00318 0.00000 0.03559 0.03565 2.84894 D9 0.00003 0.00003 0.00000 0.00013 0.00013 0.00016 D10 0.77269 0.00092 0.00000 -0.03422 -0.03418 0.73851 D11 3.03809 -0.00092 0.00000 -0.00997 -0.00942 3.02867 D12 -1.29677 0.00033 0.00000 -0.02362 -0.02357 -1.32035 D13 -1.35118 0.00107 0.00000 -0.02826 -0.02833 -1.37951 D14 0.91422 -0.00077 0.00000 -0.00400 -0.00357 0.91064 D15 2.86254 0.00048 0.00000 -0.01765 -0.01772 2.84482 D16 2.91576 0.00038 0.00000 -0.03225 -0.03243 2.88332 D17 -1.10203 -0.00147 0.00000 -0.00799 -0.00768 -1.10971 D18 0.84629 -0.00022 0.00000 -0.02164 -0.02182 0.82446 D19 -0.77395 -0.00090 0.00000 0.03365 0.03362 -0.74033 D20 -3.04213 0.00094 0.00000 0.00822 0.00763 -3.03450 D21 1.29506 -0.00035 0.00000 0.02287 0.02285 1.31790 D22 1.35224 -0.00105 0.00000 0.02856 0.02865 1.38089 D23 -0.91594 0.00079 0.00000 0.00313 0.00267 -0.91327 D24 -2.86194 -0.00050 0.00000 0.01778 0.01789 -2.84406 D25 -2.91570 -0.00037 0.00000 0.03208 0.03225 -2.88345 D26 1.09930 0.00147 0.00000 0.00665 0.00627 1.10557 D27 -0.84670 0.00018 0.00000 0.02131 0.02149 -0.82522 D28 0.92873 0.00438 0.00000 -0.03234 -0.03267 0.89606 D29 -1.96020 0.00194 0.00000 -0.03657 -0.03669 -1.99688 D30 3.07682 0.00032 0.00000 0.02175 0.02131 3.09814 D31 0.18790 -0.00212 0.00000 0.01751 0.01729 0.20520 D32 -0.52532 0.00420 0.00000 0.00948 0.00937 -0.51595 D33 2.86895 0.00176 0.00000 0.00525 0.00535 2.87430 D34 0.00296 -0.00004 0.00000 0.00114 0.00113 0.00409 D35 -2.88987 -0.00230 0.00000 -0.00357 -0.00334 -2.89322 D36 2.89595 0.00223 0.00000 0.00591 0.00568 2.90162 D37 0.00311 -0.00003 0.00000 0.00121 0.00120 0.00431 D38 -0.93153 -0.00438 0.00000 0.03125 0.03159 -0.89994 D39 -3.07317 -0.00037 0.00000 -0.02044 -0.02002 -3.09319 D40 0.53132 -0.00436 0.00000 -0.00728 -0.00717 0.52415 D41 1.95720 -0.00195 0.00000 0.03540 0.03552 1.99272 D42 -0.18444 0.00206 0.00000 -0.01629 -0.01609 -0.20053 D43 -2.86314 -0.00193 0.00000 -0.00313 -0.00324 -2.86637 Item Value Threshold Converged? Maximum Force 0.062838 0.000450 NO RMS Force 0.016358 0.000300 NO Maximum Displacement 0.148367 0.001800 NO RMS Displacement 0.051522 0.001200 NO Predicted change in Energy= 1.870737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859742 0.713376 -0.227930 2 6 0 -1.860675 -0.715755 -0.230106 3 6 0 0.552456 -1.585833 0.453689 4 6 0 1.491065 -0.747496 -0.251119 5 6 0 1.489841 0.748299 -0.252859 6 6 0 0.552504 1.586037 0.454023 7 1 0 -1.705009 1.310244 -1.208544 8 1 0 -2.273669 1.321642 0.663553 9 1 0 -1.719493 -1.308637 -1.215638 10 1 0 -2.275988 -1.324820 0.660426 11 1 0 0.619650 -2.739557 0.350728 12 1 0 0.061031 -1.221258 1.435735 13 1 0 2.158864 -1.251301 -1.069669 14 1 0 2.153311 1.251330 -1.075491 15 1 0 0.612845 2.739551 0.345346 16 1 0 0.072733 1.224120 1.443274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429133 0.000000 3 C 3.401422 2.654772 0.000000 4 C 3.655488 3.351956 1.442412 0.000000 5 C 3.349858 3.656491 2.612676 1.495796 0.000000 6 C 2.654341 3.404366 3.171870 2.612182 1.442250 7 H 1.158360 2.255270 4.030686 3.919929 3.381743 8 H 1.155882 2.262780 4.060103 4.392172 3.915679 9 H 2.254722 1.158755 2.832886 3.398950 3.931635 10 H 2.262008 1.156067 2.847975 3.918533 4.394698 11 H 4.290102 3.253484 1.160256 2.256079 3.645091 12 H 3.193737 2.592974 1.157077 2.261620 2.961757 13 H 4.551668 4.141059 2.238990 1.170384 2.261232 14 H 4.136708 4.549306 3.598698 2.261297 1.170451 15 H 3.247725 4.288191 4.327162 3.645070 2.256558 16 H 2.605425 3.209576 3.017491 2.961402 2.260855 6 7 8 9 10 6 C 0.000000 7 H 2.817190 0.000000 8 H 2.846237 1.956592 0.000000 9 H 4.040900 2.618930 3.279761 0.000000 10 H 4.063995 3.280644 2.646464 1.956927 0.000000 11 H 4.327348 4.923033 4.996247 3.157946 3.237609 12 H 3.014334 4.064432 3.537433 3.194945 2.464444 13 H 3.598960 4.637922 5.410309 3.881527 4.760939 14 H 2.239201 3.861064 4.756824 4.644533 5.410050 15 H 1.160192 3.135274 3.231669 4.925880 4.996372 16 H 1.157489 3.193732 2.474485 4.086165 3.553369 11 12 13 14 15 11 H 0.000000 12 H 1.947954 0.000000 13 H 2.569360 3.267852 0.000000 14 H 4.507039 4.098485 2.502644 0.000000 15 H 5.479114 4.145052 4.507698 2.570333 0.000000 16 H 4.147711 2.445418 4.098114 3.267066 1.947741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858175 -0.716860 -0.211475 2 6 0 1.861712 0.712268 -0.213453 3 6 0 -0.555866 1.586631 0.448831 4 6 0 -1.489643 0.750075 -0.264461 5 6 0 -1.491108 -0.745719 -0.266388 6 6 0 -0.561652 -1.585233 0.448744 7 1 0 1.711147 -1.313332 -1.193514 8 1 0 2.263006 -1.325977 0.683596 9 1 0 1.730429 1.305519 -1.200130 10 1 0 2.270138 1.320476 0.680841 11 1 0 -0.620049 2.740486 0.345426 12 1 0 -0.073910 1.221053 1.435188 13 1 0 -2.149177 1.255183 -1.088888 14 1 0 -2.148097 -1.247453 -1.094991 15 1 0 -0.623103 -2.738624 0.339379 16 1 0 -0.090101 -1.224301 1.442297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8138607 2.6820226 1.7759216 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.9949913503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 0.001159 0.000170 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.497571921 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0170 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016249330 -0.031585287 -0.008997723 2 6 -0.017301634 0.031849819 -0.009091208 3 6 0.043574674 0.014333164 0.009196180 4 6 -0.026676207 -0.020151290 -0.000076945 5 6 -0.026774751 0.020012703 -0.000128662 6 6 0.043737042 -0.014093675 0.009292956 7 1 -0.003044209 -0.022581977 0.035885195 8 1 0.016612248 -0.022409335 -0.029214964 9 1 -0.001973278 0.022357229 0.036286305 10 1 0.016512776 0.022420419 -0.029323665 11 1 -0.003965378 0.041282633 0.000407688 12 1 0.015099893 -0.011347828 -0.038324382 13 1 -0.025216726 0.018763059 0.031029722 14 1 -0.025123770 -0.018751334 0.031122942 15 1 -0.003610249 -0.041274053 0.000660667 16 1 0.014398900 0.011175754 -0.038724105 ------------------------------------------------------------------- Cartesian Forces: Max 0.043737042 RMS 0.023827430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078465330 RMS 0.020317557 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00074 0.00805 0.01333 0.02177 0.02316 Eigenvalues --- 0.02408 0.03524 0.04022 0.04269 0.04729 Eigenvalues --- 0.04745 0.04970 0.06116 0.06727 0.06909 Eigenvalues --- 0.07049 0.07455 0.08299 0.08827 0.08934 Eigenvalues --- 0.09701 0.11212 0.11250 0.15538 0.15726 Eigenvalues --- 0.20205 0.20277 0.20850 0.33279 0.34918 Eigenvalues --- 0.35014 0.35126 0.35192 0.35245 0.35373 Eigenvalues --- 0.35495 0.35505 0.35513 0.42119 0.45679 Eigenvalues --- 0.45907 0.468331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D6 D8 A15 1 0.59868 0.59609 -0.17549 0.17182 -0.15547 A27 D32 D40 D33 D43 1 -0.14860 0.13703 -0.13395 0.11772 -0.11429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11695 -0.04887 0.00088 0.00074 2 R2 -0.49115 0.59609 0.00003 0.00805 3 R3 -0.12800 0.02222 -0.00645 0.01333 4 R4 -0.11982 0.01885 -0.00001 0.02177 5 R5 -0.49178 0.59868 -0.00243 0.02316 6 R6 -0.12867 0.02257 0.00004 0.02408 7 R7 -0.12014 0.01902 0.00099 0.03524 8 R8 -0.13069 -0.02168 0.01700 0.04022 9 R9 -0.12522 0.02165 0.00010 0.04269 10 R10 -0.12707 0.02029 0.00211 0.04729 11 R11 -0.13045 0.05784 -0.00145 0.04745 12 R12 -0.13708 0.02783 0.00358 0.04970 13 R13 -0.13025 -0.02175 0.00000 0.06116 14 R14 -0.13720 0.02793 0.00028 0.06727 15 R15 -0.12511 0.02162 0.00020 0.06909 16 R16 -0.12777 0.02089 -0.00019 0.07049 17 A1 -0.00777 -0.01697 0.00103 0.07455 18 A2 -0.00137 0.00830 -0.00025 0.08299 19 A3 -0.01453 0.01809 -0.00011 0.08827 20 A4 0.05514 -0.08350 -0.00024 0.08934 21 A5 0.01877 -0.05012 -0.00196 0.09701 22 A6 -0.00125 0.01408 0.00142 0.11212 23 A7 -0.00492 -0.01975 -0.00611 0.11250 24 A8 -0.00036 0.00804 -0.00005 0.15538 25 A9 -0.01322 0.01804 0.00081 0.15726 26 A10 0.04260 -0.07567 -0.00029 0.20205 27 A11 0.01766 -0.04846 -0.00835 0.20277 28 A12 -0.00152 0.01451 -0.00035 0.20850 29 A13 -0.06265 0.02463 -0.14336 0.33279 30 A14 -0.11054 0.06555 -0.00005 0.34918 31 A15 0.11252 -0.15547 0.01655 0.35014 32 A16 0.02666 -0.00978 -0.00002 0.35126 33 A17 0.00947 0.01130 -0.01078 0.35192 34 A18 0.00124 0.02152 -0.00012 0.35245 35 A19 -0.04936 0.03094 -0.01193 0.35373 36 A20 0.01505 -0.00631 0.00019 0.35495 37 A21 0.03031 -0.02007 -0.00269 0.35505 38 A22 -0.04877 0.03068 0.00039 0.35513 39 A23 0.03020 -0.02008 -0.01131 0.42119 40 A24 0.01463 -0.00597 -0.12239 0.45679 41 A25 -0.06153 0.02370 -0.00119 0.45907 42 A26 -0.10541 0.06177 0.00812 0.46833 43 A27 0.10253 -0.14860 0.000001000.00000 44 A28 0.02499 -0.00868 0.000001000.00000 45 A29 0.01107 0.01049 0.000001000.00000 46 A30 0.00275 0.02071 0.000001000.00000 47 D1 -0.00144 0.00187 0.000001000.00000 48 D2 -0.05097 0.10518 0.000001000.00000 49 D3 0.01149 -0.06449 0.000001000.00000 50 D4 0.06135 -0.10914 0.000001000.00000 51 D5 0.01182 -0.00582 0.000001000.00000 52 D6 0.07428 -0.17549 0.000001000.00000 53 D7 -0.01319 0.06850 0.000001000.00000 54 D8 -0.06272 0.17182 0.000001000.00000 55 D9 -0.00025 0.00215 0.000001000.00000 56 D10 0.12269 -0.04758 0.000001000.00000 57 D11 0.03437 0.00258 0.000001000.00000 58 D12 0.08321 -0.02831 0.000001000.00000 59 D13 0.10506 -0.02387 0.000001000.00000 60 D14 0.01674 0.02629 0.000001000.00000 61 D15 0.06558 -0.00460 0.000001000.00000 62 D16 0.11302 -0.05044 0.000001000.00000 63 D17 0.02469 -0.00028 0.000001000.00000 64 D18 0.07354 -0.03117 0.000001000.00000 65 D19 -0.12092 0.04488 0.000001000.00000 66 D20 -0.02827 -0.00830 0.000001000.00000 67 D21 -0.08083 0.02550 0.000001000.00000 68 D22 -0.10628 0.02272 0.000001000.00000 69 D23 -0.01363 -0.03046 0.000001000.00000 70 D24 -0.06619 0.00334 0.000001000.00000 71 D25 -0.11267 0.04743 0.000001000.00000 72 D26 -0.02003 -0.00574 0.000001000.00000 73 D27 -0.07259 0.02806 0.000001000.00000 74 D28 0.12811 -0.03020 0.000001000.00000 75 D29 0.14290 -0.04951 0.000001000.00000 76 D30 -0.06221 0.07581 0.000001000.00000 77 D31 -0.04742 0.05650 0.000001000.00000 78 D32 0.02835 0.13703 0.000001000.00000 79 D33 0.04313 0.11772 0.000001000.00000 80 D34 -0.00357 0.00423 0.000001000.00000 81 D35 0.01233 -0.01665 0.000001000.00000 82 D36 -0.01971 0.02473 0.000001000.00000 83 D37 -0.00381 0.00385 0.000001000.00000 84 D38 -0.12471 0.02579 0.000001000.00000 85 D39 0.05797 -0.07455 0.000001000.00000 86 D40 -0.03576 -0.13395 0.000001000.00000 87 D41 -0.13922 0.04544 0.000001000.00000 88 D42 0.04347 -0.05490 0.000001000.00000 89 D43 -0.05026 -0.11429 0.000001000.00000 RFO step: Lambda0=1.322751373D-03 Lambda=-8.23880979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.04478689 RMS(Int)= 0.00045909 Iteration 2 RMS(Cart)= 0.00048732 RMS(Int)= 0.00017922 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70067 -0.07847 0.00000 -0.01543 -0.01531 2.68536 R2 5.01598 0.00240 0.00000 -0.18742 -0.18738 4.82860 R3 2.18898 -0.04242 0.00000 -0.02883 -0.02883 2.16015 R4 2.18430 -0.04027 0.00000 -0.02667 -0.02667 2.15763 R5 5.01679 0.00247 0.00000 -0.18818 -0.18814 4.82865 R6 2.18973 -0.04254 0.00000 -0.02901 -0.02901 2.16072 R7 2.18465 -0.04033 0.00000 -0.02676 -0.02676 2.15789 R8 2.72576 -0.07360 0.00000 -0.02290 -0.02296 2.70280 R9 2.19257 -0.04132 0.00000 -0.02823 -0.02823 2.16434 R10 2.18656 -0.04252 0.00000 -0.02822 -0.02822 2.15834 R11 2.82665 -0.04104 0.00000 -0.03611 -0.03624 2.79041 R12 2.21171 -0.04417 0.00000 -0.03189 -0.03189 2.17982 R13 2.72546 -0.07345 0.00000 -0.02281 -0.02289 2.70257 R14 2.21183 -0.04417 0.00000 -0.03193 -0.03193 2.17990 R15 2.19245 -0.04129 0.00000 -0.02820 -0.02820 2.16424 R16 2.18734 -0.04256 0.00000 -0.02845 -0.02845 2.15889 A1 1.90684 -0.00441 0.00000 0.00280 0.00288 1.90972 A2 2.11072 0.00012 0.00000 -0.00148 -0.00173 2.10899 A3 2.12607 -0.00032 0.00000 -0.00685 -0.00716 2.11891 A4 1.49743 0.00081 0.00000 0.02582 0.02580 1.52323 A5 1.52506 0.00117 0.00000 0.01451 0.01456 1.53962 A6 2.01484 0.00097 0.00000 -0.00317 -0.00367 2.01117 A7 1.90366 -0.00428 0.00000 0.00382 0.00391 1.90757 A8 2.10932 0.00027 0.00000 -0.00126 -0.00147 2.10785 A9 2.12457 -0.00032 0.00000 -0.00678 -0.00708 2.11749 A10 1.51139 0.00048 0.00000 0.02276 0.02273 1.53412 A11 1.52625 0.00118 0.00000 0.01397 0.01403 1.54028 A12 2.01459 0.00090 0.00000 -0.00332 -0.00375 2.01083 A13 1.84954 -0.00007 0.00000 -0.01168 -0.01202 1.83752 A14 1.93444 -0.00348 0.00000 -0.02599 -0.02595 1.90848 A15 1.29666 -0.00013 0.00000 0.04972 0.04980 1.34647 A16 2.09080 0.00037 0.00000 0.00381 0.00333 2.09413 A17 2.10361 0.00060 0.00000 -0.00155 -0.00151 2.10210 A18 1.99678 0.00088 0.00000 -0.00500 -0.00457 1.99222 A19 2.19105 0.00187 0.00000 -0.01015 -0.01021 2.18084 A20 2.05200 -0.00123 0.00000 0.00200 0.00204 2.05403 A21 2.01542 -0.00006 0.00000 0.00728 0.00728 2.02269 A22 2.19053 0.00193 0.00000 -0.00999 -0.01006 2.18046 A23 2.01543 -0.00007 0.00000 0.00726 0.00726 2.02269 A24 2.05245 -0.00128 0.00000 0.00185 0.00188 2.05433 A25 1.84808 -0.00006 0.00000 -0.01135 -0.01168 1.83640 A26 1.92845 -0.00341 0.00000 -0.02463 -0.02458 1.90387 A27 1.30787 -0.00032 0.00000 0.04711 0.04719 1.35506 A28 2.09186 0.00029 0.00000 0.00334 0.00291 2.09477 A29 2.10209 0.00069 0.00000 -0.00115 -0.00110 2.10100 A30 1.99598 0.00094 0.00000 -0.00466 -0.00428 1.99170 D1 0.00151 -0.00006 0.00000 -0.00066 -0.00067 0.00083 D2 -1.70306 0.00201 0.00000 -0.03086 -0.03089 -1.73395 D3 1.73135 -0.00165 0.00000 0.01649 0.01641 1.74776 D4 1.69140 -0.00185 0.00000 0.03254 0.03255 1.72395 D5 -0.01317 0.00022 0.00000 0.00234 0.00234 -0.01083 D6 -2.86195 -0.00344 0.00000 0.04969 0.04964 -2.81231 D7 -1.72968 0.00163 0.00000 -0.01777 -0.01771 -1.74739 D8 2.84894 0.00370 0.00000 -0.04797 -0.04792 2.80101 D9 0.00016 0.00004 0.00000 -0.00062 -0.00062 -0.00047 D10 0.73851 0.00105 0.00000 0.02073 0.02079 0.75931 D11 3.02867 -0.00104 0.00000 -0.00084 -0.00046 3.02821 D12 -1.32035 0.00037 0.00000 0.01174 0.01173 -1.30862 D13 -1.37951 0.00118 0.00000 0.01255 0.01255 -1.36695 D14 0.91064 -0.00090 0.00000 -0.00902 -0.00870 0.90195 D15 2.84482 0.00051 0.00000 0.00356 0.00349 2.84830 D16 2.88332 0.00040 0.00000 0.01946 0.01933 2.90266 D17 -1.10971 -0.00168 0.00000 -0.00210 -0.00192 -1.11163 D18 0.82446 -0.00027 0.00000 0.01048 0.01026 0.83473 D19 -0.74033 -0.00102 0.00000 -0.01981 -0.01987 -0.76020 D20 -3.03450 0.00106 0.00000 0.00282 0.00241 -3.03209 D21 1.31790 -0.00040 0.00000 -0.01081 -0.01077 1.30713 D22 1.38089 -0.00116 0.00000 -0.01221 -0.01220 1.36870 D23 -0.91327 0.00091 0.00000 0.01043 0.01009 -0.90319 D24 -2.84406 -0.00055 0.00000 -0.00320 -0.00309 -2.84715 D25 -2.88345 -0.00039 0.00000 -0.01854 -0.01843 -2.90188 D26 1.10557 0.00168 0.00000 0.00409 0.00385 1.10942 D27 -0.82522 0.00022 0.00000 -0.00954 -0.00933 -0.83454 D28 0.89606 0.00501 0.00000 0.01816 0.01798 0.91404 D29 -1.99688 0.00222 0.00000 0.02127 0.02121 -1.97568 D30 3.09814 0.00039 0.00000 -0.02569 -0.02592 3.07221 D31 0.20520 -0.00239 0.00000 -0.02259 -0.02270 0.18250 D32 -0.51595 0.00509 0.00000 -0.03362 -0.03370 -0.54965 D33 2.87430 0.00230 0.00000 -0.03052 -0.03047 2.84382 D34 0.00409 -0.00004 0.00000 -0.00145 -0.00145 0.00264 D35 -2.89322 -0.00261 0.00000 0.00234 0.00247 -2.89075 D36 2.90162 0.00254 0.00000 -0.00510 -0.00523 2.89640 D37 0.00431 -0.00003 0.00000 -0.00131 -0.00131 0.00300 D38 -0.89994 -0.00502 0.00000 -0.01669 -0.01651 -0.91645 D39 -3.09319 -0.00047 0.00000 0.02513 0.02535 -3.06784 D40 0.52415 -0.00530 0.00000 0.03228 0.03235 0.55650 D41 1.99272 -0.00224 0.00000 -0.01992 -0.01986 1.97286 D42 -0.20053 0.00231 0.00000 0.02190 0.02200 -0.17853 D43 -2.86637 -0.00251 0.00000 0.02905 0.02900 -2.83737 Item Value Threshold Converged? Maximum Force 0.078465 0.000450 NO RMS Force 0.020318 0.000300 NO Maximum Displacement 0.137202 0.001800 NO RMS Displacement 0.044809 0.001200 NO Predicted change in Energy=-1.542790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787499 0.709555 -0.227412 2 6 0 -1.788071 -0.711477 -0.228780 3 6 0 0.523006 -1.557424 0.458540 4 6 0 1.452272 -0.737993 -0.256051 5 6 0 1.451480 0.738626 -0.257016 6 6 0 0.523062 1.557486 0.459086 7 1 0 -1.653991 1.296375 -1.199265 8 1 0 -2.225077 1.303839 0.643785 9 1 0 -1.665463 -1.295564 -1.204064 10 1 0 -2.226153 -1.305776 0.642334 11 1 0 0.559299 -2.696538 0.345163 12 1 0 0.078483 -1.200338 1.448178 13 1 0 2.095328 -1.241887 -1.070393 14 1 0 2.091574 1.242162 -1.073975 15 1 0 0.554156 2.696281 0.341541 16 1 0 0.087319 1.202614 1.453747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421033 0.000000 3 C 3.308800 2.555213 0.000000 4 C 3.548567 3.240566 1.430259 0.000000 5 C 3.239244 3.549407 2.577970 1.476620 0.000000 6 C 2.555182 3.310995 3.114910 2.577611 1.430138 7 H 1.143101 2.234119 3.953708 3.831080 3.292851 8 H 1.141767 2.239161 3.971536 4.301357 3.827268 9 H 2.233662 1.143403 2.760837 3.306038 3.840594 10 H 2.238401 1.141906 2.766764 3.828875 4.302720 11 H 4.175736 3.127303 1.145318 2.234895 3.599856 12 H 3.152330 2.556403 1.142144 2.237287 2.924447 13 H 4.426634 4.008794 2.215715 1.153509 2.235745 14 H 4.005938 4.425235 3.556218 2.235782 1.153555 15 H 3.123161 4.174219 4.255428 3.599718 2.235145 16 H 2.565998 3.164132 2.966154 2.924459 2.236724 6 7 8 9 10 6 C 0.000000 7 H 2.749158 0.000000 8 H 2.765993 1.929515 0.000000 9 H 3.961768 2.591969 3.237994 0.000000 10 H 3.973668 3.238835 2.609616 1.929680 0.000000 11 H 4.255704 4.819467 4.883128 3.051622 3.127502 12 H 2.963368 4.030385 3.496333 3.175658 2.443737 13 H 3.556377 4.529545 5.299530 3.763548 4.648948 14 H 2.215838 3.748052 4.646286 4.535670 5.299101 15 H 1.145268 3.034754 3.123200 4.821870 4.882321 16 H 1.142434 3.174811 2.452236 4.046863 3.507502 11 12 13 14 15 11 H 0.000000 12 H 1.920010 0.000000 13 H 2.545426 3.226854 0.000000 14 H 4.458158 4.047171 2.484054 0.000000 15 H 5.392823 4.078548 4.458468 2.545939 0.000000 16 H 4.081067 2.402975 4.047094 3.226140 1.919891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786649 -0.712619 -0.214881 2 6 0 1.789589 0.708411 -0.215998 3 6 0 -0.525031 1.558083 0.454601 4 6 0 -1.450420 0.740313 -0.266889 5 6 0 -1.452072 -0.736305 -0.268105 6 6 0 -0.530260 -1.556822 0.454605 7 1 0 1.659257 -1.299059 -1.187784 8 1 0 2.216876 -1.307769 0.659379 9 1 0 1.675066 1.292859 -1.192048 10 1 0 2.222294 1.301841 0.658391 11 1 0 -0.558605 2.697275 0.341161 12 1 0 -0.088329 1.200100 1.447391 13 1 0 -2.086684 1.245407 -1.085810 14 1 0 -2.087027 -1.238645 -1.089797 15 1 0 -0.562386 -2.695545 0.336638 16 1 0 -0.101193 -1.202835 1.452478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9109492 2.8514128 1.8729705 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7490261674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 -0.001492 -0.000059 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.513069180 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0158 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015228009 -0.025483237 -0.008273009 2 6 -0.016040522 0.025691234 -0.008319366 3 6 0.036031382 0.011090906 0.008650230 4 6 -0.022060093 -0.015733853 -0.000362887 5 6 -0.022133573 0.015631831 -0.000429968 6 6 0.036154667 -0.010910088 0.008740478 7 1 -0.001623675 -0.018802588 0.029781784 8 1 0.014932953 -0.018420394 -0.023720212 9 1 -0.000790636 0.018649682 0.030070327 10 1 0.014819814 0.018408372 -0.023841301 11 1 -0.002351098 0.034269129 0.000432923 12 1 0.010986891 -0.008941452 -0.032325231 13 1 -0.020554494 0.015869968 0.025776778 14 1 -0.020515077 -0.015875728 0.025810950 15 1 -0.002099719 -0.034247302 0.000608262 16 1 0.010471190 0.008803519 -0.032599758 ------------------------------------------------------------------- Cartesian Forces: Max 0.036154667 RMS 0.019728622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064623284 RMS 0.016773954 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00450 0.00824 0.01299 0.02178 0.02413 Eigenvalues --- 0.02416 0.03620 0.03925 0.04341 0.04798 Eigenvalues --- 0.04847 0.04986 0.06058 0.06820 0.07013 Eigenvalues --- 0.07078 0.07468 0.08371 0.08838 0.08923 Eigenvalues --- 0.09585 0.10989 0.11163 0.15513 0.15711 Eigenvalues --- 0.20172 0.20394 0.20769 0.33118 0.34918 Eigenvalues --- 0.35011 0.35126 0.35193 0.35245 0.35370 Eigenvalues --- 0.35495 0.35503 0.35513 0.41920 0.45748 Eigenvalues --- 0.45769 0.467751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D32 D40 D8 1 0.57086 0.56681 0.19714 -0.19669 0.17987 D6 D33 D43 A15 A27 1 -0.17646 0.16390 -0.16264 -0.15509 -0.15053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.11120 -0.04994 0.00597 -0.00450 2 R2 -0.48735 0.56681 -0.00002 0.00824 3 R3 -0.12898 0.01461 0.01025 0.01299 4 R4 -0.12115 0.01238 0.00002 0.02178 5 R5 -0.48742 0.57086 0.00512 0.02413 6 R6 -0.12963 0.01489 -0.00064 0.02416 7 R7 -0.12146 0.01242 0.00178 0.03620 8 R8 -0.12657 -0.02976 0.01549 0.03925 9 R9 -0.12643 0.01305 -0.00037 0.04341 10 R10 -0.12801 0.00973 0.00058 0.04798 11 R11 -0.13407 0.06577 -0.00242 0.04847 12 R12 -0.13848 0.01839 -0.00356 0.04986 13 R13 -0.12618 -0.02995 -0.00001 0.06058 14 R14 -0.13859 0.01843 0.00023 0.06820 15 R15 -0.12632 0.01297 0.00049 0.07013 16 R16 -0.12865 0.01015 0.00014 0.07078 17 A1 -0.00967 -0.02302 0.00200 0.07468 18 A2 -0.00489 0.00351 0.00020 0.08371 19 A3 -0.01693 0.02835 -0.00008 0.08838 20 A4 0.05527 -0.08325 -0.00007 0.08923 21 A5 0.02320 -0.04701 -0.00147 0.09585 22 A6 0.00105 0.01671 -0.00028 0.10989 23 A7 -0.00715 -0.02645 -0.00443 0.11163 24 A8 -0.00376 0.00322 -0.00004 0.15513 25 A9 -0.01539 0.02918 0.00061 0.15711 26 A10 0.04283 -0.07956 0.00030 0.20172 27 A11 0.02241 -0.04543 -0.00663 0.20394 28 A12 0.00104 0.01719 -0.00026 0.20769 29 A13 -0.06403 0.00316 -0.11834 0.33118 30 A14 -0.10608 0.03332 -0.00005 0.34918 31 A15 0.11129 -0.15509 0.01224 0.35011 32 A16 0.01906 0.01162 -0.00001 0.35126 33 A17 0.01057 0.00885 -0.00875 0.35193 34 A18 0.00695 0.02808 -0.00013 0.35245 35 A19 -0.05264 0.01602 -0.00816 0.35370 36 A20 0.01718 -0.00098 0.00014 0.35495 37 A21 0.03326 -0.00790 -0.00015 0.35503 38 A22 -0.05211 0.01566 0.00032 0.35513 39 A23 0.03318 -0.00779 -0.01039 0.41920 40 A24 0.01682 -0.00055 -0.00705 0.45748 41 A25 -0.06290 0.00257 -0.10042 0.45769 42 A26 -0.10099 0.03079 0.00063 0.46775 43 A27 0.10151 -0.15053 0.000001000.00000 44 A28 0.01779 0.01270 0.000001000.00000 45 A29 0.01204 0.00777 0.000001000.00000 46 A30 0.00811 0.02777 0.000001000.00000 47 D1 -0.00117 0.00268 0.000001000.00000 48 D2 -0.04823 0.11809 0.000001000.00000 49 D3 0.01504 -0.05899 0.000001000.00000 50 D4 0.05925 -0.11479 0.000001000.00000 51 D5 0.01219 0.00061 0.000001000.00000 52 D6 0.07546 -0.17646 0.000001000.00000 53 D7 -0.01592 0.06447 0.000001000.00000 54 D8 -0.06298 0.17987 0.000001000.00000 55 D9 0.00030 0.00280 0.000001000.00000 56 D10 0.12620 -0.00605 0.000001000.00000 57 D11 0.04031 0.03132 0.000001000.00000 58 D12 0.08792 0.01481 0.000001000.00000 59 D13 0.11172 0.02602 0.000001000.00000 60 D14 0.02583 0.06339 0.000001000.00000 61 D15 0.07344 0.04688 0.000001000.00000 62 D16 0.11539 0.00133 0.000001000.00000 63 D17 0.02950 0.03870 0.000001000.00000 64 D18 0.07711 0.02219 0.000001000.00000 65 D19 -0.12482 0.00208 0.000001000.00000 66 D20 -0.03499 -0.03636 0.000001000.00000 67 D21 -0.08583 -0.01806 0.000001000.00000 68 D22 -0.11341 -0.03011 0.000001000.00000 69 D23 -0.02358 -0.06855 0.000001000.00000 70 D24 -0.07442 -0.05025 0.000001000.00000 71 D25 -0.11579 -0.00632 0.000001000.00000 72 D26 -0.02596 -0.04476 0.000001000.00000 73 D27 -0.07680 -0.02646 0.000001000.00000 74 D28 0.12946 0.01793 0.000001000.00000 75 D29 0.13465 -0.01531 0.000001000.00000 76 D30 -0.05691 0.07418 0.000001000.00000 77 D31 -0.05172 0.04094 0.000001000.00000 78 D32 0.03196 0.19714 0.000001000.00000 79 D33 0.03716 0.16390 0.000001000.00000 80 D34 -0.00306 0.00432 0.000001000.00000 81 D35 0.00345 -0.03003 0.000001000.00000 82 D36 -0.00997 0.03785 0.000001000.00000 83 D37 -0.00346 0.00349 0.000001000.00000 84 D38 -0.12665 -0.02233 0.000001000.00000 85 D39 0.05213 -0.07518 0.000001000.00000 86 D40 -0.03974 -0.19669 0.000001000.00000 87 D41 -0.13140 0.01172 0.000001000.00000 88 D42 0.04738 -0.04113 0.000001000.00000 89 D43 -0.04448 -0.16264 0.000001000.00000 RFO step: Lambda0=4.128531284D-03 Lambda=-6.08688746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.04621023 RMS(Int)= 0.00043779 Iteration 2 RMS(Cart)= 0.00049432 RMS(Int)= 0.00014050 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68536 -0.06462 0.00000 -0.03578 -0.03569 2.64968 R2 4.82860 0.00170 0.00000 -0.17046 -0.17043 4.65816 R3 2.16015 -0.03516 0.00000 -0.04177 -0.04177 2.11838 R4 2.15763 -0.03341 0.00000 -0.03917 -0.03917 2.11846 R5 4.82865 0.00175 0.00000 -0.17142 -0.17139 4.65726 R6 2.16072 -0.03526 0.00000 -0.04197 -0.04197 2.11874 R7 2.15789 -0.03345 0.00000 -0.03925 -0.03925 2.11864 R8 2.70280 -0.06021 0.00000 -0.04088 -0.04093 2.66187 R9 2.16434 -0.03420 0.00000 -0.04070 -0.04070 2.12363 R10 2.15834 -0.03508 0.00000 -0.04056 -0.04056 2.11778 R11 2.79041 -0.03468 0.00000 -0.04855 -0.04865 2.74176 R12 2.17982 -0.03659 0.00000 -0.04527 -0.04527 2.13455 R13 2.70257 -0.06008 0.00000 -0.04073 -0.04079 2.66178 R14 2.17990 -0.03659 0.00000 -0.04530 -0.04530 2.13461 R15 2.16424 -0.03417 0.00000 -0.04066 -0.04066 2.12358 R16 2.15889 -0.03511 0.00000 -0.04077 -0.04077 2.11812 A1 1.90972 -0.00377 0.00000 0.00161 0.00169 1.91141 A2 2.10899 0.00023 0.00000 0.00122 0.00104 2.11003 A3 2.11891 -0.00028 0.00000 -0.01040 -0.01059 2.10831 A4 1.52323 0.00069 0.00000 0.02338 0.02333 1.54656 A5 1.53962 0.00083 0.00000 0.01059 0.01061 1.55024 A6 2.01117 0.00088 0.00000 -0.00186 -0.00220 2.00897 A7 1.90757 -0.00365 0.00000 0.00285 0.00293 1.91050 A8 2.10785 0.00035 0.00000 0.00159 0.00142 2.10928 A9 2.11749 -0.00028 0.00000 -0.01042 -0.01062 2.10687 A10 1.53412 0.00040 0.00000 0.02079 0.02072 1.55484 A11 1.54028 0.00084 0.00000 0.01013 0.01017 1.55044 A12 2.01083 0.00084 0.00000 -0.00202 -0.00231 2.00852 A13 1.83752 -0.00025 0.00000 -0.01125 -0.01155 1.82597 A14 1.90848 -0.00302 0.00000 -0.02338 -0.02345 1.88504 A15 1.34647 0.00005 0.00000 0.04708 0.04713 1.39360 A16 2.09413 0.00009 0.00000 -0.00120 -0.00164 2.09250 A17 2.10210 0.00066 0.00000 0.00219 0.00225 2.10435 A18 1.99222 0.00092 0.00000 -0.00363 -0.00328 1.98894 A19 2.18084 0.00139 0.00000 -0.00768 -0.00771 2.17313 A20 2.05403 -0.00089 0.00000 0.00121 0.00123 2.05526 A21 2.02269 0.00000 0.00000 0.00543 0.00542 2.02811 A22 2.18046 0.00145 0.00000 -0.00745 -0.00749 2.17297 A23 2.02269 -0.00001 0.00000 0.00536 0.00535 2.02805 A24 2.05433 -0.00093 0.00000 0.00101 0.00103 2.05535 A25 1.83640 -0.00024 0.00000 -0.01097 -0.01126 1.82514 A26 1.90387 -0.00295 0.00000 -0.02215 -0.02222 1.88165 A27 1.35506 -0.00013 0.00000 0.04465 0.04469 1.39975 A28 2.09477 0.00002 0.00000 -0.00172 -0.00212 2.09264 A29 2.10100 0.00074 0.00000 0.00277 0.00282 2.10382 A30 1.99170 0.00096 0.00000 -0.00335 -0.00303 1.98867 D1 0.00083 -0.00005 0.00000 -0.00091 -0.00092 -0.00009 D2 -1.73395 0.00171 0.00000 -0.02949 -0.02953 -1.76348 D3 1.74776 -0.00162 0.00000 0.00894 0.00887 1.75663 D4 1.72395 -0.00157 0.00000 0.02987 0.02990 1.75384 D5 -0.01083 0.00019 0.00000 0.00129 0.00129 -0.00954 D6 -2.81231 -0.00313 0.00000 0.03972 0.03969 -2.77262 D7 -1.74739 0.00160 0.00000 -0.01050 -0.01045 -1.75783 D8 2.80101 0.00336 0.00000 -0.03908 -0.03905 2.76196 D9 -0.00047 0.00004 0.00000 -0.00065 -0.00065 -0.00111 D10 0.75931 0.00120 0.00000 0.01769 0.01772 0.77702 D11 3.02821 -0.00084 0.00000 -0.00620 -0.00590 3.02231 D12 -1.30862 0.00043 0.00000 0.00518 0.00516 -1.30346 D13 -1.36695 0.00130 0.00000 0.00711 0.00708 -1.35987 D14 0.90195 -0.00074 0.00000 -0.01679 -0.01653 0.88542 D15 2.84830 0.00053 0.00000 -0.00540 -0.00547 2.84284 D16 2.90266 0.00052 0.00000 0.01102 0.01090 2.91355 D17 -1.11163 -0.00153 0.00000 -0.01287 -0.01272 -1.12434 D18 0.83473 -0.00025 0.00000 -0.00149 -0.00165 0.83308 D19 -0.76020 -0.00117 0.00000 -0.01640 -0.01643 -0.77663 D20 -3.03209 0.00087 0.00000 0.00815 0.00782 -3.02427 D21 1.30713 -0.00045 0.00000 -0.00405 -0.00402 1.30312 D22 1.36870 -0.00128 0.00000 -0.00609 -0.00606 1.36264 D23 -0.90319 0.00076 0.00000 0.01845 0.01819 -0.88500 D24 -2.84715 -0.00056 0.00000 0.00626 0.00635 -2.84080 D25 -2.90188 -0.00051 0.00000 -0.00974 -0.00963 -2.91151 D26 1.10942 0.00153 0.00000 0.01481 0.01461 1.12403 D27 -0.83454 0.00021 0.00000 0.00262 0.00278 -0.83177 D28 0.91404 0.00460 0.00000 0.01616 0.01603 0.93007 D29 -1.97568 0.00221 0.00000 0.02030 0.02024 -1.95543 D30 3.07221 0.00035 0.00000 -0.02625 -0.02637 3.04584 D31 0.18250 -0.00204 0.00000 -0.02211 -0.02216 0.16034 D32 -0.54965 0.00455 0.00000 -0.03349 -0.03356 -0.58321 D33 2.84382 0.00216 0.00000 -0.02936 -0.02935 2.81448 D34 0.00264 -0.00004 0.00000 -0.00150 -0.00151 0.00114 D35 -2.89075 -0.00226 0.00000 0.00331 0.00340 -2.88735 D36 2.89640 0.00220 0.00000 -0.00608 -0.00616 2.89023 D37 0.00300 -0.00003 0.00000 -0.00126 -0.00126 0.00174 D38 -0.91645 -0.00461 0.00000 -0.01471 -0.01458 -0.93103 D39 -3.06784 -0.00041 0.00000 0.02601 0.02612 -3.04172 D40 0.55650 -0.00473 0.00000 0.03236 0.03242 0.58893 D41 1.97286 -0.00222 0.00000 -0.01908 -0.01902 1.95384 D42 -0.17853 0.00197 0.00000 0.02164 0.02168 -0.15686 D43 -2.83737 -0.00234 0.00000 0.02800 0.02798 -2.80939 Item Value Threshold Converged? Maximum Force 0.064623 0.000450 NO RMS Force 0.016774 0.000300 NO Maximum Displacement 0.129484 0.001800 NO RMS Displacement 0.046262 0.001200 NO Predicted change in Energy=-1.880362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721136 0.700344 -0.228630 2 6 0 -1.721301 -0.701804 -0.229029 3 6 0 0.497481 -1.523453 0.460716 4 6 0 1.410676 -0.725194 -0.255531 5 6 0 1.410328 0.725683 -0.255589 6 6 0 0.497494 1.523347 0.461689 7 1 0 -1.607411 1.276210 -1.183659 8 1 0 -2.173000 1.274132 0.621852 9 1 0 -1.616767 -1.276526 -1.186022 10 1 0 -2.172776 -1.274634 0.622431 11 1 0 0.509514 -2.639905 0.333171 12 1 0 0.096608 -1.182764 1.450240 13 1 0 2.026808 -1.223822 -1.060296 14 1 0 2.024854 1.224492 -1.061511 15 1 0 0.505938 2.639472 0.331258 16 1 0 0.102414 1.184366 1.454326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402148 0.000000 3 C 3.216012 2.464518 0.000000 4 C 3.441094 3.132177 1.408600 0.000000 5 C 3.131682 3.441733 2.530809 1.450877 0.000000 6 C 2.464993 3.217365 3.046800 2.530661 1.408553 7 H 1.120997 2.199279 3.869451 3.738434 3.204862 8 H 1.121041 2.198261 3.870906 4.196408 3.729737 9 H 2.198979 1.121191 2.691239 3.214840 3.746712 10 H 2.197459 1.121137 2.686696 3.730125 4.196525 11 H 4.055697 3.008129 1.123779 2.196539 3.533452 12 H 3.109485 2.521123 1.120680 2.201318 2.877131 13 H 4.294318 3.874510 2.177635 1.129555 2.197310 14 H 3.873095 4.293870 3.493028 2.197292 1.129585 15 H 3.005587 4.054460 4.164946 3.533250 2.196565 16 H 2.528231 3.117251 2.911292 2.877774 2.201099 6 7 8 9 10 6 C 0.000000 7 H 2.683071 0.000000 8 H 2.686875 1.892026 0.000000 9 H 3.876124 2.552755 3.175478 0.000000 10 H 3.871031 3.176225 2.548766 1.891997 0.000000 11 H 4.165252 4.702989 4.753830 2.947511 3.023626 12 H 2.908776 3.985933 3.445822 3.145525 2.417399 13 H 3.493162 4.412814 5.167957 3.646124 4.524451 14 H 2.177679 3.634686 4.523069 4.419502 5.167339 15 H 1.123753 2.935933 3.020813 4.705642 4.751897 16 H 1.120859 3.144980 2.424579 3.997876 3.451843 11 12 13 14 15 11 H 0.000000 12 H 1.881912 0.000000 13 H 2.499844 3.167040 0.000000 14 H 4.378922 3.977676 2.448315 0.000000 15 H 5.279379 4.003644 4.378871 2.499816 0.000000 16 H 4.005966 2.367141 3.978188 3.166516 1.881874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.720632 -0.702872 -0.215359 2 6 0 1.722807 0.699274 -0.215401 3 6 0 -0.500489 1.523937 0.455966 4 6 0 -1.408802 0.727161 -0.268098 5 6 0 -1.410530 -0.723715 -0.268520 6 6 0 -0.504872 -1.522859 0.456168 7 1 0 1.614076 -1.278345 -1.171451 8 1 0 2.164543 -1.277512 0.638729 9 1 0 1.627106 1.274376 -1.173091 10 1 0 2.167963 1.271252 0.639951 11 1 0 -0.509856 2.640436 0.328606 12 1 0 -0.108397 1.182436 1.448722 13 1 0 -2.017464 1.226866 -1.077863 14 1 0 -2.019006 -1.221448 -1.079681 15 1 0 -0.513823 -2.638940 0.325389 16 1 0 -0.117625 -1.184684 1.452161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0513308 3.0338276 1.9820445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4274468394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000446 -0.000099 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531704628 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012263977 -0.014933927 -0.006179417 2 6 -0.012928345 0.015070391 -0.006162909 3 6 0.025396393 0.005660903 0.008821645 4 6 -0.014419354 -0.011015987 -0.002026284 5 6 -0.014502120 0.010958678 -0.002124392 6 6 0.025494060 -0.005529019 0.008885870 7 1 -0.000109211 -0.012636572 0.019695451 8 1 0.010892924 -0.011846435 -0.015412478 9 1 0.000538262 0.012557243 0.019876338 10 1 0.010754168 0.011813906 -0.015544062 11 1 -0.001479741 0.022802760 0.000239870 12 1 0.005623323 -0.004951566 -0.022323523 13 1 -0.013477446 0.010731663 0.017201129 14 1 -0.013492875 -0.010749011 0.017181236 15 1 -0.001321997 -0.022779714 0.000362149 16 1 0.005295934 0.004846688 -0.022490624 ------------------------------------------------------------------- Cartesian Forces: Max 0.025494060 RMS 0.013276566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040829597 RMS 0.010915861 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00322 0.00836 0.01110 0.02179 0.02364 Eigenvalues --- 0.02423 0.03708 0.04274 0.04408 0.04874 Eigenvalues --- 0.04906 0.05033 0.06005 0.06875 0.07120 Eigenvalues --- 0.07137 0.07514 0.08411 0.08836 0.08893 Eigenvalues --- 0.09427 0.10788 0.11149 0.15487 0.15695 Eigenvalues --- 0.20153 0.20449 0.20697 0.33075 0.34918 Eigenvalues --- 0.35013 0.35126 0.35194 0.35245 0.35371 Eigenvalues --- 0.35495 0.35503 0.35513 0.41727 0.45578 Eigenvalues --- 0.45941 0.467121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D6 D8 A15 1 0.59151 0.58878 -0.17634 0.16967 -0.15066 A27 D33 D32 D43 D40 1 -0.14489 0.11820 0.11770 -0.11496 -0.11419 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.08092 -0.05942 0.00367 -0.00322 2 R2 -0.48721 0.58878 -0.00004 0.00836 3 R3 -0.11462 0.01633 0.00344 0.01110 4 R4 -0.10789 0.01380 -0.00002 0.02179 5 R5 -0.48615 0.59151 0.00124 0.02364 6 R6 -0.11521 0.01666 -0.00001 0.02423 7 R7 -0.10817 0.01389 0.00067 0.03708 8 R8 -0.10032 -0.03343 0.01119 0.04274 9 R9 -0.11293 0.01554 -0.00107 0.04408 10 R10 -0.11438 0.01306 0.00030 0.04874 11 R11 -0.12255 0.05947 -0.00069 0.04906 12 R12 -0.12397 0.02134 -0.00326 0.05033 13 R13 -0.10007 -0.03364 0.00002 0.06005 14 R14 -0.12407 0.02140 0.00017 0.06875 15 R15 -0.11285 0.01549 0.00039 0.07120 16 R16 -0.11495 0.01355 0.00017 0.07137 17 A1 -0.01155 -0.01225 0.00184 0.07514 18 A2 -0.01321 0.02463 0.00013 0.08411 19 A3 -0.01537 0.01074 -0.00014 0.08836 20 A4 0.05600 -0.08097 -0.00091 0.08893 21 A5 0.03212 -0.05927 -0.00163 0.09427 22 A6 0.00279 0.01862 0.00027 0.10788 23 A7 -0.00980 -0.01485 0.00283 0.11149 24 A8 -0.01210 0.02450 -0.00004 0.15487 25 A9 -0.01339 0.01024 0.00034 0.15695 26 A10 0.04320 -0.07506 0.00023 0.20153 27 A11 0.03172 -0.05732 -0.00463 0.20449 28 A12 0.00313 0.01863 -0.00015 0.20697 29 A13 -0.06580 0.02320 -0.07784 0.33075 30 A14 -0.10311 0.04880 -0.00003 0.34918 31 A15 0.10770 -0.15066 0.00829 0.35013 32 A16 0.01557 -0.01122 0.00000 0.35126 33 A17 0.00779 0.02189 -0.00590 0.35194 34 A18 0.01344 0.02233 -0.00008 0.35245 35 A19 -0.06020 0.04451 -0.00548 0.35371 36 A20 0.02133 -0.01593 0.00011 0.35495 37 A21 0.03948 -0.02771 -0.00020 0.35503 38 A22 -0.05984 0.04388 0.00022 0.35513 39 A23 0.03951 -0.02760 -0.00609 0.41727 40 A24 0.02113 -0.01547 -0.00013 0.45578 41 A25 -0.06462 0.02236 -0.06449 0.45941 42 A26 -0.09797 0.04536 -0.00378 0.46712 43 A27 0.09810 -0.14489 0.000001000.00000 44 A28 0.01487 -0.01002 0.000001000.00000 45 A29 0.00886 0.02062 0.000001000.00000 46 A30 0.01425 0.02194 0.000001000.00000 47 D1 -0.00043 -0.00083 0.000001000.00000 48 D2 -0.04240 0.09202 0.000001000.00000 49 D3 0.02649 -0.07791 0.000001000.00000 50 D4 0.05595 -0.09926 0.000001000.00000 51 D5 0.01398 -0.00641 0.000001000.00000 52 D6 0.08288 -0.17634 0.000001000.00000 53 D7 -0.02575 0.07683 0.000001000.00000 54 D8 -0.06772 0.16967 0.000001000.00000 55 D9 0.00117 -0.00025 0.000001000.00000 56 D10 0.13548 -0.06344 0.000001000.00000 57 D11 0.05560 -0.03491 0.000001000.00000 58 D12 0.10318 -0.05444 0.000001000.00000 59 D13 0.12935 -0.05485 0.000001000.00000 60 D14 0.04947 -0.02633 0.000001000.00000 61 D15 0.09705 -0.04585 0.000001000.00000 62 D16 0.12964 -0.07841 0.000001000.00000 63 D17 0.04976 -0.04988 0.000001000.00000 64 D18 0.09733 -0.06941 0.000001000.00000 65 D19 -0.13521 0.06570 0.000001000.00000 66 D20 -0.05137 0.03566 0.000001000.00000 67 D21 -0.10182 0.05703 0.000001000.00000 68 D22 -0.13263 0.05840 0.000001000.00000 69 D23 -0.04879 0.02835 0.000001000.00000 70 D24 -0.09925 0.04973 0.000001000.00000 71 D25 -0.13166 0.08084 0.000001000.00000 72 D26 -0.04782 0.05080 0.000001000.00000 73 D27 -0.09827 0.07218 0.000001000.00000 74 D28 0.13544 -0.04225 0.000001000.00000 75 D29 0.12602 -0.04175 0.000001000.00000 76 D30 -0.04571 0.03437 0.000001000.00000 77 D31 -0.05514 0.03487 0.000001000.00000 78 D32 0.04416 0.11770 0.000001000.00000 79 D33 0.03473 0.11820 0.000001000.00000 80 D34 -0.00215 0.00195 0.000001000.00000 81 D35 -0.01011 0.00131 0.000001000.00000 82 D36 0.00502 0.00281 0.000001000.00000 83 D37 -0.00293 0.00217 0.000001000.00000 84 D38 -0.13358 0.03966 0.000001000.00000 85 D39 0.03979 -0.03234 0.000001000.00000 86 D40 -0.05274 -0.11419 0.000001000.00000 87 D41 -0.12332 0.03888 0.000001000.00000 88 D42 0.05005 -0.03311 0.000001000.00000 89 D43 -0.04248 -0.11496 0.000001000.00000 RFO step: Lambda0=2.394125209D-03 Lambda=-2.83362688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05080581 RMS(Int)= 0.00052342 Iteration 2 RMS(Cart)= 0.00057575 RMS(Int)= 0.00023626 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64968 -0.04083 0.00000 -0.01992 -0.01973 2.62994 R2 4.65816 0.00144 0.00000 -0.18008 -0.18002 4.47814 R3 2.11838 -0.02328 0.00000 -0.03539 -0.03539 2.08298 R4 2.11846 -0.02215 0.00000 -0.03310 -0.03310 2.08536 R5 4.65726 0.00147 0.00000 -0.18072 -0.18066 4.47661 R6 2.11874 -0.02335 0.00000 -0.03560 -0.03560 2.08315 R7 2.11864 -0.02217 0.00000 -0.03318 -0.03318 2.08546 R8 2.66187 -0.03836 0.00000 -0.02805 -0.02815 2.63372 R9 2.12363 -0.02270 0.00000 -0.03478 -0.03478 2.08886 R10 2.11778 -0.02323 0.00000 -0.03466 -0.03466 2.08312 R11 2.74176 -0.02184 0.00000 -0.04062 -0.04081 2.70096 R12 2.13455 -0.02434 0.00000 -0.03905 -0.03905 2.09550 R13 2.66178 -0.03827 0.00000 -0.02792 -0.02803 2.63375 R14 2.13461 -0.02434 0.00000 -0.03908 -0.03908 2.09553 R15 2.12358 -0.02268 0.00000 -0.03474 -0.03474 2.08885 R16 2.11812 -0.02325 0.00000 -0.03488 -0.03488 2.08323 A1 1.91141 -0.00257 0.00000 -0.00107 -0.00122 1.91019 A2 2.11003 0.00036 0.00000 -0.00392 -0.00398 2.10606 A3 2.10831 -0.00020 0.00000 -0.00617 -0.00641 2.10190 A4 1.54656 0.00031 0.00000 0.02309 0.02319 1.56974 A5 1.55024 0.00029 0.00000 0.01327 0.01338 1.56362 A6 2.00897 0.00063 0.00000 -0.00215 -0.00253 2.00644 A7 1.91050 -0.00249 0.00000 -0.00013 -0.00029 1.91021 A8 2.10928 0.00044 0.00000 -0.00361 -0.00363 2.10564 A9 2.10687 -0.00019 0.00000 -0.00577 -0.00600 2.10088 A10 1.55484 0.00008 0.00000 0.01974 0.01983 1.57467 A11 1.55044 0.00030 0.00000 0.01279 0.01291 1.56336 A12 2.00852 0.00060 0.00000 -0.00214 -0.00246 2.00606 A13 1.82597 -0.00052 0.00000 -0.01820 -0.01885 1.80713 A14 1.88504 -0.00240 0.00000 -0.02918 -0.02900 1.85604 A15 1.39360 -0.00025 0.00000 0.04566 0.04576 1.43936 A16 2.09250 0.00001 0.00000 0.00353 0.00284 2.09534 A17 2.10435 0.00077 0.00000 0.00045 0.00070 2.10505 A18 1.98894 0.00084 0.00000 -0.00057 -0.00012 1.98881 A19 2.17313 0.00069 0.00000 -0.01683 -0.01704 2.15610 A20 2.05526 -0.00045 0.00000 0.00616 0.00627 2.06153 A21 2.02811 0.00016 0.00000 0.01172 0.01177 2.03988 A22 2.17297 0.00074 0.00000 -0.01656 -0.01678 2.15619 A23 2.02805 0.00015 0.00000 0.01166 0.01172 2.03977 A24 2.05535 -0.00049 0.00000 0.00597 0.00608 2.06143 A25 1.82514 -0.00052 0.00000 -0.01787 -0.01850 1.80664 A26 1.88165 -0.00234 0.00000 -0.02763 -0.02744 1.85421 A27 1.39975 -0.00040 0.00000 0.04279 0.04288 1.44263 A28 2.09264 -0.00004 0.00000 0.00306 0.00243 2.09507 A29 2.10382 0.00084 0.00000 0.00105 0.00129 2.10511 A30 1.98867 0.00087 0.00000 -0.00032 0.00007 1.98874 D1 -0.00009 -0.00004 0.00000 -0.00002 -0.00003 -0.00012 D2 -1.76348 0.00134 0.00000 -0.02306 -0.02306 -1.78654 D3 1.75663 -0.00143 0.00000 0.01322 0.01313 1.76976 D4 1.75384 -0.00121 0.00000 0.02644 0.02643 1.78027 D5 -0.00954 0.00017 0.00000 0.00340 0.00340 -0.00615 D6 -2.77262 -0.00260 0.00000 0.03968 0.03958 -2.73304 D7 -1.75783 0.00143 0.00000 -0.01306 -0.01296 -1.77080 D8 2.76196 0.00281 0.00000 -0.03609 -0.03600 2.72597 D9 -0.00111 0.00004 0.00000 0.00019 0.00019 -0.00092 D10 0.77702 0.00134 0.00000 0.03570 0.03570 0.81273 D11 3.02231 -0.00041 0.00000 0.01203 0.01251 3.03482 D12 -1.30346 0.00053 0.00000 0.02506 0.02512 -1.27834 D13 -1.35987 0.00133 0.00000 0.03079 0.03071 -1.32916 D14 0.88542 -0.00042 0.00000 0.00713 0.00752 0.89294 D15 2.84284 0.00051 0.00000 0.02016 0.02013 2.86296 D16 2.91355 0.00072 0.00000 0.03421 0.03401 2.94756 D17 -1.12434 -0.00102 0.00000 0.01054 0.01082 -1.11353 D18 0.83308 -0.00009 0.00000 0.02358 0.02342 0.85650 D19 -0.77663 -0.00131 0.00000 -0.03598 -0.03597 -0.81260 D20 -3.02427 0.00044 0.00000 -0.01145 -0.01197 -3.03624 D21 1.30312 -0.00053 0.00000 -0.02535 -0.02539 1.27773 D22 1.36264 -0.00131 0.00000 -0.03183 -0.03172 1.33092 D23 -0.88500 0.00043 0.00000 -0.00730 -0.00772 -0.89272 D24 -2.84080 -0.00053 0.00000 -0.02120 -0.02114 -2.86194 D25 -2.91151 -0.00072 0.00000 -0.03491 -0.03471 -2.94622 D26 1.12403 0.00102 0.00000 -0.01039 -0.01071 1.11332 D27 -0.83177 0.00006 0.00000 -0.02428 -0.02413 -0.85589 D28 0.93007 0.00367 0.00000 0.03435 0.03394 0.96401 D29 -1.95543 0.00178 0.00000 0.02748 0.02731 -1.92813 D30 3.04584 0.00006 0.00000 -0.01715 -0.01751 3.02833 D31 0.16034 -0.00183 0.00000 -0.02402 -0.02414 0.13620 D32 -0.58321 0.00410 0.00000 -0.00930 -0.00944 -0.59264 D33 2.81448 0.00220 0.00000 -0.01616 -0.01607 2.79841 D34 0.00114 -0.00003 0.00000 -0.00093 -0.00094 0.00020 D35 -2.88735 -0.00181 0.00000 -0.00708 -0.00686 -2.89422 D36 2.89023 0.00176 0.00000 0.00518 0.00496 2.89519 D37 0.00174 -0.00002 0.00000 -0.00097 -0.00097 0.00077 D38 -0.93103 -0.00367 0.00000 -0.03329 -0.03288 -0.96391 D39 -3.04172 -0.00013 0.00000 0.01604 0.01639 -3.02533 D40 0.58893 -0.00425 0.00000 0.00728 0.00742 0.59635 D41 1.95384 -0.00178 0.00000 -0.02636 -0.02619 1.92765 D42 -0.15686 0.00177 0.00000 0.02297 0.02308 -0.13377 D43 -2.80939 -0.00236 0.00000 0.01421 0.01411 -2.79528 Item Value Threshold Converged? Maximum Force 0.040830 0.000450 NO RMS Force 0.010916 0.000300 NO Maximum Displacement 0.141131 0.001800 NO RMS Displacement 0.050865 0.001200 NO Predicted change in Energy=-9.364063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649935 0.695402 -0.229297 2 6 0 -1.649691 -0.696304 -0.229437 3 6 0 0.471282 -1.484688 0.471773 4 6 0 1.366661 -0.714557 -0.268234 5 6 0 1.366635 0.714726 -0.267920 6 6 0 0.471422 1.484617 0.472563 7 1 0 -1.546074 1.257741 -1.171625 8 1 0 -2.122284 1.254157 0.596808 9 1 0 -1.551396 -1.258073 -1.172802 10 1 0 -2.121387 -1.254442 0.597528 11 1 0 0.451529 -2.582889 0.347587 12 1 0 0.113212 -1.139056 1.455377 13 1 0 1.952125 -1.215667 -1.065580 14 1 0 1.951505 1.216101 -1.065553 15 1 0 0.449944 2.582565 0.346508 16 1 0 0.116176 1.140307 1.457722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391706 0.000000 3 C 3.121514 2.368918 0.000000 4 C 3.330068 3.016658 1.393706 0.000000 5 C 3.016878 3.330272 2.487213 1.429284 0.000000 6 C 2.369731 3.122234 2.969306 2.487288 1.393719 7 H 1.102268 2.171807 3.780397 3.631819 3.097647 8 H 1.103526 2.170327 3.774055 4.098399 3.634734 9 H 2.171630 1.102354 2.616717 3.103017 3.636709 10 H 2.169746 1.103579 2.605909 3.634213 4.097917 11 H 3.936513 2.882236 1.105376 2.169646 3.477144 12 H 3.051565 2.478398 1.102340 2.173055 2.824417 13 H 4.162497 3.733892 2.151446 1.108891 2.169211 14 H 3.733741 4.162331 3.442194 2.169148 1.108904 15 H 2.881393 3.935881 4.069238 3.476967 2.169485 16 H 2.482563 3.055803 2.826445 2.825448 2.173155 6 7 8 9 10 6 C 0.000000 7 H 2.612493 0.000000 8 H 2.606887 1.859942 0.000000 9 H 3.784359 2.515820 3.125497 0.000000 10 H 3.773688 3.126012 2.508599 1.859832 0.000000 11 H 4.069474 4.587904 4.627045 2.842257 2.906396 12 H 2.824518 3.924157 3.385565 3.113264 2.396383 13 H 3.442368 4.285602 5.046223 3.505417 4.400106 14 H 2.151406 3.499435 4.400074 4.289913 5.045580 15 H 1.105369 2.836190 2.905800 4.589571 4.625730 16 H 1.102400 3.112929 2.401008 3.930989 3.388428 11 12 13 14 15 11 H 0.000000 12 H 1.851030 0.000000 13 H 2.473484 3.121329 0.000000 14 H 4.321946 3.909115 2.431768 0.000000 15 H 5.165454 3.897877 4.321702 2.473019 0.000000 16 H 3.899621 2.279366 3.910034 3.121072 1.851029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649547 -0.697126 -0.219851 2 6 0 1.650728 0.694579 -0.219665 3 6 0 -0.473693 1.484974 0.468729 4 6 0 -1.365311 0.715931 -0.276929 5 6 0 -1.366748 -0.713352 -0.276952 6 6 0 -0.476875 -1.484329 0.468818 7 1 0 1.550884 -1.259143 -1.162930 8 1 0 2.116256 -1.256554 0.608999 9 1 0 1.558786 1.256665 -1.163482 10 1 0 2.117921 1.252044 0.610305 11 1 0 -0.452056 2.583183 0.344924 12 1 0 -0.122007 1.138750 1.454426 13 1 0 -1.945367 1.217822 -1.077727 14 1 0 -1.947235 -1.213945 -1.078270 15 1 0 -0.455748 -2.582270 0.342638 16 1 0 -0.127317 -1.140609 1.456215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1860391 3.2379100 2.1082263 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0640820711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.62D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001426 -0.000181 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540792423 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007255424 -0.006422215 -0.003539680 2 6 -0.007666131 0.006482777 -0.003496341 3 6 0.013195447 0.002264528 0.006238868 4 6 -0.006989887 -0.005111671 -0.001674874 5 6 -0.007059581 0.005099249 -0.001752895 6 6 0.013274409 -0.002188048 0.006246785 7 1 0.000339004 -0.006714691 0.010077951 8 1 0.006118068 -0.006190520 -0.007717394 9 1 0.000697204 0.006670669 0.010167832 10 1 0.006018718 0.006176724 -0.007800138 11 1 -0.000509253 0.011896148 -0.000255305 12 1 0.002067187 -0.002151386 -0.011932043 13 1 -0.006833856 0.005711879 0.008824537 14 1 -0.006859432 -0.005720801 0.008797061 15 1 -0.000438870 -0.011879355 -0.000176672 16 1 0.001902398 0.002076712 -0.012007692 ------------------------------------------------------------------- Cartesian Forces: Max 0.013274409 RMS 0.006893451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020296488 RMS 0.005559529 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01366 0.00851 0.01129 0.02180 0.02367 Eigenvalues --- 0.02432 0.03792 0.04478 0.04571 0.04963 Eigenvalues --- 0.04968 0.05097 0.05931 0.06898 0.07169 Eigenvalues --- 0.07224 0.07616 0.08410 0.08816 0.08826 Eigenvalues --- 0.09195 0.10557 0.11138 0.15487 0.15694 Eigenvalues --- 0.20066 0.20536 0.20553 0.34170 0.34918 Eigenvalues --- 0.35029 0.35126 0.35203 0.35245 0.35387 Eigenvalues --- 0.35495 0.35502 0.35513 0.41463 0.45331 Eigenvalues --- 0.46651 0.468701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D6 D8 A15 1 0.58972 0.58541 -0.18240 0.17949 -0.15320 D33 D32 D43 D40 A27 1 0.15277 0.15128 -0.15031 -0.14854 -0.14816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05925 -0.07158 0.00449 -0.01366 2 R2 -0.50105 0.58541 -0.00007 0.00851 3 R3 -0.10751 0.00727 0.00271 0.01129 4 R4 -0.10177 0.00613 0.00000 0.02180 5 R5 -0.49831 0.58972 0.00077 0.02367 6 R6 -0.10803 0.00751 0.00000 0.02432 7 R7 -0.10205 0.00615 0.00028 0.03792 8 R8 -0.08209 -0.04822 0.00113 0.04478 9 R9 -0.10651 0.00696 0.00646 0.04571 10 R10 -0.10786 0.00301 0.00028 0.04963 11 R11 -0.12343 0.05779 -0.00005 0.04968 12 R12 -0.11687 0.01135 -0.00188 0.05097 13 R13 -0.08201 -0.04823 0.00003 0.05931 14 R14 -0.11696 0.01136 0.00010 0.06898 15 R15 -0.10645 0.00689 0.00068 0.07169 16 R16 -0.10831 0.00338 0.00004 0.07224 17 A1 -0.01264 -0.01595 0.00131 0.07616 18 A2 -0.02086 0.02063 0.00004 0.08410 19 A3 -0.02065 0.01965 -0.00007 0.08816 20 A4 0.06169 -0.08417 -0.00025 0.08826 21 A5 0.04619 -0.05930 -0.00047 0.09195 22 A6 0.00632 0.02219 0.00013 0.10557 23 A7 -0.01172 -0.01889 0.00130 0.11138 24 A8 -0.01965 0.02048 -0.00002 0.15487 25 A9 -0.01841 0.01952 0.00008 0.15694 26 A10 0.04853 -0.08011 0.00006 0.20066 27 A11 0.04651 -0.05745 -0.00106 0.20536 28 A12 0.00705 0.02218 0.00024 0.20553 29 A13 -0.06212 0.01327 -0.03614 0.34170 30 A14 -0.09455 0.03878 -0.00002 0.34918 31 A15 0.10913 -0.15320 0.00741 0.35029 32 A16 0.00351 0.00059 0.00000 0.35126 33 A17 0.00552 0.01844 -0.00552 0.35203 34 A18 0.02015 0.02365 -0.00007 0.35245 35 A19 -0.06393 0.03857 -0.00593 0.35387 36 A20 0.02264 -0.01531 0.00009 0.35495 37 A21 0.04348 -0.02281 -0.00025 0.35502 38 A22 -0.06394 0.03799 0.00017 0.35513 39 A23 0.04367 -0.02284 -0.00343 0.41463 40 A24 0.02269 -0.01475 -0.00006 0.45331 41 A25 -0.06089 0.01279 -0.00991 0.46651 42 A26 -0.08955 0.03564 -0.03368 0.46870 43 A27 0.09993 -0.14816 0.000001000.00000 44 A28 0.00368 0.00161 0.000001000.00000 45 A29 0.00589 0.01712 0.000001000.00000 46 A30 0.02056 0.02346 0.000001000.00000 47 D1 -0.00062 -0.00015 0.000001000.00000 48 D2 -0.04419 0.10379 0.000001000.00000 49 D3 0.04105 -0.07548 0.000001000.00000 50 D4 0.05836 -0.10707 0.000001000.00000 51 D5 0.01479 -0.00313 0.000001000.00000 52 D6 0.10003 -0.18240 0.000001000.00000 53 D7 -0.04021 0.07555 0.000001000.00000 54 D8 -0.08378 0.17949 0.000001000.00000 55 D9 0.00146 0.00022 0.000001000.00000 56 D10 0.13257 -0.04514 0.000001000.00000 57 D11 0.05646 -0.01756 0.000001000.00000 58 D12 0.10555 -0.03251 0.000001000.00000 59 D13 0.13219 -0.02865 0.000001000.00000 60 D14 0.05609 -0.00107 0.000001000.00000 61 D15 0.10518 -0.01602 0.000001000.00000 62 D16 0.12660 -0.05181 0.000001000.00000 63 D17 0.05049 -0.02423 0.000001000.00000 64 D18 0.09958 -0.03918 0.000001000.00000 65 D19 -0.13159 0.04614 0.000001000.00000 66 D20 -0.05145 0.01766 0.000001000.00000 67 D21 -0.10299 0.03399 0.000001000.00000 68 D22 -0.13514 0.03014 0.000001000.00000 69 D23 -0.05500 0.00165 0.000001000.00000 70 D24 -0.10654 0.01799 0.000001000.00000 71 D25 -0.12837 0.05278 0.000001000.00000 72 D26 -0.04823 0.02430 0.000001000.00000 73 D27 -0.09976 0.04063 0.000001000.00000 74 D28 0.12573 -0.01816 0.000001000.00000 75 D29 0.10851 -0.01666 0.000001000.00000 76 D30 -0.04351 0.04284 0.000001000.00000 77 D31 -0.06072 0.04434 0.000001000.00000 78 D32 0.03168 0.15128 0.000001000.00000 79 D33 0.01447 0.15277 0.000001000.00000 80 D34 -0.00157 0.00194 0.000001000.00000 81 D35 -0.01718 0.00276 0.000001000.00000 82 D36 0.01294 0.00131 0.000001000.00000 83 D37 -0.00267 0.00213 0.000001000.00000 84 D38 -0.12487 0.01554 0.000001000.00000 85 D39 0.03653 -0.04151 0.000001000.00000 86 D40 -0.04092 -0.14854 0.000001000.00000 87 D41 -0.10652 0.01377 0.000001000.00000 88 D42 0.05488 -0.04328 0.000001000.00000 89 D43 -0.02257 -0.15031 0.000001000.00000 RFO step: Lambda0=1.344536926D-03 Lambda=-7.99680562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.05552082 RMS(Int)= 0.00068598 Iteration 2 RMS(Cart)= 0.00074933 RMS(Int)= 0.00033633 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62994 -0.02030 0.00000 -0.01471 -0.01447 2.61547 R2 4.47814 0.00079 0.00000 -0.17978 -0.17970 4.29844 R3 2.08298 -0.01201 0.00000 -0.03435 -0.03435 2.04864 R4 2.08536 -0.01153 0.00000 -0.03259 -0.03259 2.05278 R5 4.47661 0.00081 0.00000 -0.17998 -0.17990 4.29671 R6 2.08315 -0.01204 0.00000 -0.03451 -0.03451 2.04864 R7 2.08546 -0.01154 0.00000 -0.03267 -0.03267 2.05279 R8 2.63372 -0.01879 0.00000 -0.02305 -0.02318 2.61054 R9 2.08886 -0.01178 0.00000 -0.03419 -0.03419 2.05467 R10 2.08312 -0.01199 0.00000 -0.03403 -0.03403 2.04909 R11 2.70096 -0.01164 0.00000 -0.04120 -0.04145 2.65951 R12 2.09550 -0.01253 0.00000 -0.03783 -0.03783 2.05767 R13 2.63375 -0.01876 0.00000 -0.02308 -0.02321 2.61053 R14 2.09553 -0.01253 0.00000 -0.03785 -0.03785 2.05768 R15 2.08885 -0.01177 0.00000 -0.03417 -0.03417 2.05468 R16 2.08323 -0.01199 0.00000 -0.03419 -0.03419 2.04905 A1 1.91019 -0.00147 0.00000 -0.00427 -0.00471 1.90548 A2 2.10606 0.00028 0.00000 -0.00522 -0.00517 2.10088 A3 2.10190 -0.00024 0.00000 -0.00815 -0.00834 2.09356 A4 1.56974 0.00016 0.00000 0.02302 0.02324 1.59298 A5 1.56362 0.00015 0.00000 0.01399 0.01421 1.57783 A6 2.00644 0.00048 0.00000 0.00119 0.00080 2.00724 A7 1.91021 -0.00145 0.00000 -0.00371 -0.00415 1.90606 A8 2.10564 0.00032 0.00000 -0.00486 -0.00478 2.10087 A9 2.10088 -0.00022 0.00000 -0.00743 -0.00761 2.09326 A10 1.57467 0.00003 0.00000 0.01892 0.01912 1.59379 A11 1.56336 0.00017 0.00000 0.01388 0.01411 1.57746 A12 2.00606 0.00046 0.00000 0.00136 0.00104 2.00710 A13 1.80713 -0.00023 0.00000 -0.02286 -0.02384 1.78329 A14 1.85604 -0.00150 0.00000 -0.03464 -0.03441 1.82162 A15 1.43936 -0.00032 0.00000 0.04248 0.04260 1.48197 A16 2.09534 -0.00025 0.00000 0.00042 -0.00060 2.09474 A17 2.10505 0.00059 0.00000 0.00318 0.00351 2.10856 A18 1.98881 0.00069 0.00000 0.00615 0.00663 1.99545 A19 2.15610 0.00006 0.00000 -0.02315 -0.02352 2.13257 A20 2.06153 -0.00007 0.00000 0.00933 0.00952 2.07105 A21 2.03988 0.00023 0.00000 0.01544 0.01554 2.05542 A22 2.15619 0.00008 0.00000 -0.02308 -0.02346 2.13273 A23 2.03977 0.00023 0.00000 0.01551 0.01562 2.05539 A24 2.06143 -0.00009 0.00000 0.00925 0.00944 2.07087 A25 1.80664 -0.00024 0.00000 -0.02255 -0.02351 1.78313 A26 1.85421 -0.00145 0.00000 -0.03280 -0.03255 1.82166 A27 1.44263 -0.00041 0.00000 0.03919 0.03931 1.48194 A28 2.09507 -0.00027 0.00000 0.00034 -0.00061 2.09446 A29 2.10511 0.00063 0.00000 0.00347 0.00379 2.10890 A30 1.98874 0.00070 0.00000 0.00633 0.00674 1.99548 D1 -0.00012 -0.00002 0.00000 -0.00016 -0.00016 -0.00028 D2 -1.78654 0.00078 0.00000 -0.01911 -0.01909 -1.80562 D3 1.76976 -0.00088 0.00000 0.01122 0.01109 1.78084 D4 1.78027 -0.00069 0.00000 0.02341 0.02337 1.80365 D5 -0.00615 0.00011 0.00000 0.00446 0.00445 -0.00169 D6 -2.73304 -0.00155 0.00000 0.03478 0.03463 -2.69841 D7 -1.77080 0.00088 0.00000 -0.01094 -0.01082 -1.78161 D8 2.72597 0.00168 0.00000 -0.02989 -0.02974 2.69623 D9 -0.00092 0.00002 0.00000 0.00043 0.00043 -0.00049 D10 0.81273 0.00106 0.00000 0.04787 0.04779 0.86051 D11 3.03482 -0.00015 0.00000 0.01869 0.01930 3.05412 D12 -1.27834 0.00049 0.00000 0.03609 0.03617 -1.24217 D13 -1.32916 0.00102 0.00000 0.04485 0.04468 -1.28448 D14 0.89294 -0.00018 0.00000 0.01567 0.01619 0.90913 D15 2.86296 0.00046 0.00000 0.03307 0.03306 2.89603 D16 2.94756 0.00055 0.00000 0.04392 0.04360 2.99117 D17 -1.11353 -0.00066 0.00000 0.01474 0.01511 -1.09841 D18 0.85650 -0.00002 0.00000 0.03214 0.03199 0.88849 D19 -0.81260 -0.00103 0.00000 -0.04775 -0.04765 -0.86025 D20 -3.03624 0.00018 0.00000 -0.01733 -0.01798 -3.05422 D21 1.27773 -0.00048 0.00000 -0.03558 -0.03564 1.24209 D22 1.33092 -0.00101 0.00000 -0.04590 -0.04569 1.28522 D23 -0.89272 0.00020 0.00000 -0.01547 -0.01603 -0.90875 D24 -2.86194 -0.00046 0.00000 -0.03372 -0.03369 -2.89562 D25 -2.94622 -0.00055 0.00000 -0.04465 -0.04433 -2.99056 D26 1.11332 0.00066 0.00000 -0.01423 -0.01467 1.09865 D27 -0.85589 0.00000 0.00000 -0.03248 -0.03233 -0.88822 D28 0.96401 0.00224 0.00000 0.04555 0.04489 1.00889 D29 -1.92813 0.00115 0.00000 0.03542 0.03509 -1.89303 D30 3.02833 -0.00003 0.00000 -0.01703 -0.01750 3.01084 D31 0.13620 -0.00112 0.00000 -0.02717 -0.02729 0.10891 D32 -0.59264 0.00261 0.00000 0.00793 0.00774 -0.58490 D33 2.79841 0.00153 0.00000 -0.00220 -0.00205 2.79635 D34 0.00020 -0.00001 0.00000 -0.00074 -0.00074 -0.00054 D35 -2.89422 -0.00105 0.00000 -0.01031 -0.00999 -2.90421 D36 2.89519 0.00102 0.00000 0.00856 0.00824 2.90343 D37 0.00077 -0.00001 0.00000 -0.00101 -0.00101 -0.00024 D38 -0.96391 -0.00223 0.00000 -0.04479 -0.04412 -1.00803 D39 -3.02533 -0.00001 0.00000 0.01510 0.01557 -3.00976 D40 0.59635 -0.00271 0.00000 -0.01081 -0.01062 0.58573 D41 1.92765 -0.00114 0.00000 -0.03436 -0.03404 1.89361 D42 -0.13377 0.00108 0.00000 0.02553 0.02565 -0.10812 D43 -2.79528 -0.00163 0.00000 -0.00038 -0.00054 -2.79581 Item Value Threshold Converged? Maximum Force 0.020296 0.000450 NO RMS Force 0.005560 0.000300 NO Maximum Displacement 0.152477 0.001800 NO RMS Displacement 0.055657 0.001200 NO Predicted change in Energy=-3.437301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577205 0.691878 -0.230713 2 6 0 -1.576855 -0.692171 -0.230441 3 6 0 0.446453 -1.439615 0.488837 4 6 0 1.321376 -0.703659 -0.286570 5 6 0 1.321684 0.703693 -0.286085 6 6 0 0.446749 1.439675 0.489275 7 1 0 -1.475897 1.239848 -1.160617 8 1 0 -2.071177 1.234267 0.570420 9 1 0 -1.476844 -1.240438 -1.160311 10 1 0 -2.070248 -1.234220 0.571289 11 1 0 0.392351 -2.519266 0.372178 12 1 0 0.126484 -1.078609 1.459956 13 1 0 1.871437 -1.210789 -1.077706 14 1 0 1.872166 1.211096 -1.076756 15 1 0 0.392799 2.519307 0.372302 16 1 0 0.126448 1.078945 1.460360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384049 0.000000 3 C 3.025922 2.273721 0.000000 4 C 3.217517 2.898797 1.381441 0.000000 5 C 2.899441 3.217617 2.441373 1.407352 0.000000 6 C 2.274637 3.026174 2.879290 2.441472 1.381435 7 H 1.084093 2.146653 3.687228 3.516521 2.979719 8 H 1.086282 2.144037 3.673521 3.999925 3.539295 9 H 2.146642 1.084092 2.541345 2.980200 3.517908 10 H 2.143864 1.086290 2.526414 3.538436 3.999475 11 H 3.814980 2.753034 1.087283 2.143238 3.418251 12 H 2.982539 2.430667 1.084333 2.149118 2.766544 13 H 4.028731 3.588529 2.130023 1.088873 2.143393 14 H 3.589365 4.029196 3.392641 2.143374 1.088875 15 H 2.753913 3.815289 3.961000 3.418168 2.143071 16 H 2.431457 2.982767 2.718345 2.767181 2.149296 6 7 8 9 10 6 C 0.000000 7 H 2.541386 0.000000 8 H 2.527593 1.830541 0.000000 9 H 3.688408 2.480287 3.077796 0.000000 10 H 3.673107 3.077948 2.468487 1.830466 0.000000 11 H 3.961046 4.468865 4.494138 2.734559 2.784848 12 H 2.717820 3.848412 3.312156 3.076142 2.374778 13 H 3.392658 4.149355 4.923294 3.349431 4.272776 14 H 2.129910 3.349237 4.273603 4.151250 4.923236 15 H 1.087289 2.734755 2.785993 4.469916 4.493902 16 H 1.084309 3.076187 2.376062 3.849416 3.311593 11 12 13 14 15 11 H 0.000000 12 H 1.824675 0.000000 13 H 2.449892 3.082541 0.000000 14 H 4.266716 3.837325 2.421886 0.000000 15 H 5.038573 3.768144 4.266440 2.449431 0.000000 16 H 3.768550 2.157554 3.837922 3.082524 1.824679 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576824 -0.692978 -0.227121 2 6 0 1.577448 0.691071 -0.226654 3 6 0 -0.446981 1.439837 0.488081 4 6 0 -1.320638 0.704607 -0.289439 5 6 0 -1.321937 -0.702745 -0.289156 6 6 0 -0.449304 -1.439452 0.488108 7 1 0 1.477268 -1.240746 -1.157334 8 1 0 2.068573 -1.235827 0.575068 9 1 0 1.479960 1.239539 -1.156673 10 1 0 2.069379 1.232659 0.576286 11 1 0 -0.391851 2.519467 0.371700 12 1 0 -0.129498 1.078470 1.459881 13 1 0 -1.868522 1.212236 -1.081764 14 1 0 -1.870958 -1.209649 -1.081161 15 1 0 -0.395846 -2.519104 0.371106 16 1 0 -0.130982 -1.079083 1.459978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3345843 3.4605809 2.2539946 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9826113445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000025 -0.001985 -0.000134 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543873103 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334305 0.001248939 0.000375937 2 6 -0.000432169 -0.001249890 0.000407798 3 6 -0.000331913 -0.000714181 0.000904132 4 6 0.000873805 0.000427468 -0.000405804 5 6 0.000829921 -0.000430719 -0.000461353 6 6 -0.000319937 0.000753446 0.000896221 7 1 0.000144821 -0.000304157 -0.000273691 8 1 -0.000135006 -0.000078734 0.000004674 9 1 0.000206762 0.000297854 -0.000268297 10 1 -0.000181728 0.000078880 -0.000019917 11 1 0.000122602 -0.000087256 -0.000047199 12 1 -0.000216295 0.000412863 -0.000335379 13 1 -0.000049991 -0.000146322 -0.000202195 14 1 -0.000064009 0.000140692 -0.000218664 15 1 0.000128952 0.000089224 -0.000021523 16 1 -0.000241511 -0.000438106 -0.000334740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249890 RMS 0.000460336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062084 RMS 0.000235635 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02045 0.00865 0.01575 0.02179 0.02365 Eigenvalues --- 0.02446 0.03874 0.04534 0.04564 0.05026 Eigenvalues --- 0.05078 0.05166 0.05855 0.06785 0.06905 Eigenvalues --- 0.07328 0.07721 0.08368 0.08391 0.08773 Eigenvalues --- 0.08893 0.10306 0.11126 0.15493 0.15690 Eigenvalues --- 0.19943 0.20348 0.20400 0.34838 0.34918 Eigenvalues --- 0.35103 0.35126 0.35245 0.35248 0.35438 Eigenvalues --- 0.35495 0.35506 0.35514 0.41077 0.45012 Eigenvalues --- 0.46616 0.476851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R2 D6 D8 A15 1 0.57678 0.57647 -0.19503 0.18739 -0.14419 D33 D32 A27 D43 D40 1 0.14351 0.14349 -0.13932 -0.13924 -0.13777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03409 -0.08314 0.00025 -0.02045 2 R2 -0.54033 0.57647 -0.00001 0.00865 3 R3 -0.10106 0.00088 0.00073 0.01575 4 R4 -0.09566 0.00031 0.00001 0.02179 5 R5 -0.53334 0.57678 0.00002 0.02365 6 R6 -0.10155 0.00108 0.00004 0.02446 7 R7 -0.09595 0.00033 0.00004 0.03874 8 R8 -0.06296 -0.06004 -0.00001 0.04534 9 R9 -0.10008 0.00074 0.00001 0.04564 10 R10 -0.10222 -0.00154 -0.00013 0.05026 11 R11 -0.12869 0.05151 0.00002 0.05078 12 R12 -0.11086 0.00391 0.00023 0.05166 13 R13 -0.06279 -0.05997 -0.00001 0.05855 14 R14 -0.11097 0.00392 -0.00027 0.06785 15 R15 -0.10005 0.00069 -0.00006 0.06905 16 R16 -0.10257 -0.00128 0.00000 0.07328 17 A1 -0.00600 -0.01393 -0.00024 0.07721 18 A2 -0.03945 0.03694 0.00014 0.08368 19 A3 -0.02663 0.01637 -0.00044 0.08391 20 A4 0.07456 -0.08443 0.00000 0.08773 21 A5 0.08062 -0.07588 0.00014 0.08893 22 A6 0.00563 0.02002 -0.00001 0.10306 23 A7 -0.00631 -0.01578 -0.00013 0.11126 24 A8 -0.03803 0.03667 0.00000 0.15493 25 A9 -0.02446 0.01557 0.00023 0.15690 26 A10 0.06164 -0.07857 -0.00005 0.19943 27 A11 0.08183 -0.07513 -0.00023 0.20348 28 A12 0.00697 0.01931 0.00074 0.20400 29 A13 -0.03719 0.00965 0.00017 0.34838 30 A14 -0.06146 0.03067 0.00000 0.34918 31 A15 0.11700 -0.14419 -0.00001 0.35103 32 A16 -0.01068 -0.00115 0.00000 0.35126 33 A17 -0.01010 0.02682 0.00000 0.35245 34 A18 0.01747 0.01747 -0.00007 0.35248 35 A19 -0.05440 0.04264 -0.00014 0.35438 36 A20 0.01488 -0.01463 0.00001 0.35495 37 A21 0.04282 -0.02720 0.00016 0.35506 38 A22 -0.05483 0.04240 0.00000 0.35514 39 A23 0.04303 -0.02739 -0.00022 0.41077 40 A24 0.01537 -0.01449 0.00001 0.45012 41 A25 -0.03568 0.00901 -0.00021 0.46616 42 A26 -0.05758 0.02745 0.00175 0.47685 43 A27 0.10976 -0.13932 0.000001000.00000 44 A28 -0.00957 -0.00113 0.000001000.00000 45 A29 -0.01062 0.02643 0.000001000.00000 46 A30 0.01736 0.01752 0.000001000.00000 47 D1 -0.00075 -0.00049 0.000001000.00000 48 D2 -0.05525 0.09117 0.000001000.00000 49 D3 0.08558 -0.09737 0.000001000.00000 50 D4 0.06956 -0.09815 0.000001000.00000 51 D5 0.01507 -0.00649 0.000001000.00000 52 D6 0.15590 -0.19503 0.000001000.00000 53 D7 -0.08476 0.09572 0.000001000.00000 54 D8 -0.13925 0.18739 0.000001000.00000 55 D9 0.00158 -0.00116 0.000001000.00000 56 D10 0.09399 -0.04832 0.000001000.00000 57 D11 0.04055 -0.03301 0.000001000.00000 58 D12 0.08400 -0.04803 0.000001000.00000 59 D13 0.10648 -0.04883 0.000001000.00000 60 D14 0.05304 -0.03352 0.000001000.00000 61 D15 0.09648 -0.04854 0.000001000.00000 62 D16 0.09725 -0.06522 0.000001000.00000 63 D17 0.04381 -0.04992 0.000001000.00000 64 D18 0.08725 -0.06494 0.000001000.00000 65 D19 -0.09226 0.04920 0.000001000.00000 66 D20 -0.03509 0.03215 0.000001000.00000 67 D21 -0.08032 0.04834 0.000001000.00000 68 D22 -0.10876 0.05135 0.000001000.00000 69 D23 -0.05158 0.03430 0.000001000.00000 70 D24 -0.09681 0.05049 0.000001000.00000 71 D25 -0.09833 0.06711 0.000001000.00000 72 D26 -0.04116 0.05006 0.000001000.00000 73 D27 -0.08639 0.06625 0.000001000.00000 74 D28 0.07532 -0.01566 0.000001000.00000 75 D29 0.05306 -0.01564 0.000001000.00000 76 D30 -0.03483 0.02950 0.000001000.00000 77 D31 -0.05709 0.02952 0.000001000.00000 78 D32 -0.03884 0.14349 0.000001000.00000 79 D33 -0.06110 0.14351 0.000001000.00000 80 D34 -0.00053 -0.00002 0.000001000.00000 81 D35 -0.02048 -0.00014 0.000001000.00000 82 D36 0.01803 0.00149 0.000001000.00000 83 D37 -0.00191 0.00137 0.000001000.00000 84 D38 -0.07661 0.01610 0.000001000.00000 85 D39 0.02694 -0.02453 0.000001000.00000 86 D40 0.02976 -0.13777 0.000001000.00000 87 D41 -0.05300 0.01463 0.000001000.00000 88 D42 0.05055 -0.02600 0.000001000.00000 89 D43 0.05337 -0.13924 0.000001000.00000 RFO step: Lambda0=3.088875610D-06 Lambda=-5.04852261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487418 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61547 0.00090 0.00000 0.00376 0.00376 2.61923 R2 4.29844 0.00029 0.00000 -0.00516 -0.00516 4.29328 R3 2.04864 0.00009 0.00000 0.00020 0.00020 2.04884 R4 2.05278 0.00003 0.00000 0.00004 0.00004 2.05281 R5 4.29671 0.00031 0.00000 -0.00345 -0.00345 4.29326 R6 2.04864 0.00010 0.00000 0.00020 0.00020 2.04884 R7 2.05279 0.00003 0.00000 0.00002 0.00002 2.05281 R8 2.61054 0.00106 0.00000 0.00317 0.00317 2.61371 R9 2.05467 0.00009 0.00000 0.00008 0.00008 2.05475 R10 2.04909 -0.00010 0.00000 -0.00056 -0.00056 2.04853 R11 2.65951 0.00008 0.00000 -0.00034 -0.00034 2.65917 R12 2.05767 0.00019 0.00000 0.00044 0.00044 2.05811 R13 2.61053 0.00106 0.00000 0.00318 0.00318 2.61371 R14 2.05768 0.00019 0.00000 0.00044 0.00044 2.05811 R15 2.05468 0.00008 0.00000 0.00007 0.00007 2.05475 R16 2.04905 -0.00008 0.00000 -0.00052 -0.00052 2.04853 A1 1.90548 -0.00007 0.00000 -0.00110 -0.00110 1.90437 A2 2.10088 -0.00013 0.00000 -0.00566 -0.00567 2.09522 A3 2.09356 -0.00007 0.00000 0.00071 0.00070 2.09426 A4 1.59298 0.00004 0.00000 0.00057 0.00056 1.59354 A5 1.57783 0.00015 0.00000 0.00680 0.00680 1.58462 A6 2.00724 0.00017 0.00000 0.00266 0.00265 2.00989 A7 1.90606 -0.00010 0.00000 -0.00166 -0.00166 1.90440 A8 2.10087 -0.00013 0.00000 -0.00564 -0.00565 2.09522 A9 2.09326 -0.00007 0.00000 0.00099 0.00099 2.09425 A10 1.59379 0.00004 0.00000 -0.00029 -0.00031 1.59349 A11 1.57746 0.00018 0.00000 0.00722 0.00722 1.58468 A12 2.00710 0.00016 0.00000 0.00279 0.00278 2.00988 A13 1.78329 0.00036 0.00000 0.00161 0.00161 1.78490 A14 1.82162 -0.00002 0.00000 0.00160 0.00160 1.82322 A15 1.48197 -0.00041 0.00000 -0.00407 -0.00408 1.47789 A16 2.09474 -0.00018 0.00000 0.00030 0.00029 2.09503 A17 2.10856 0.00001 0.00000 -0.00280 -0.00280 2.10577 A18 1.99545 0.00020 0.00000 0.00269 0.00269 1.99814 A19 2.13257 -0.00018 0.00000 -0.00294 -0.00293 2.12964 A20 2.07105 -0.00002 0.00000 0.00019 0.00019 2.07124 A21 2.05542 0.00018 0.00000 0.00265 0.00265 2.05807 A22 2.13273 -0.00018 0.00000 -0.00309 -0.00309 2.12964 A23 2.05539 0.00018 0.00000 0.00269 0.00268 2.05807 A24 2.07087 -0.00001 0.00000 0.00037 0.00037 2.07124 A25 1.78313 0.00034 0.00000 0.00172 0.00172 1.78485 A26 1.82166 -0.00001 0.00000 0.00159 0.00159 1.82324 A27 1.48194 -0.00041 0.00000 -0.00406 -0.00406 1.47789 A28 2.09446 -0.00017 0.00000 0.00058 0.00057 2.09503 A29 2.10890 0.00000 0.00000 -0.00314 -0.00313 2.10577 A30 1.99548 0.00020 0.00000 0.00266 0.00266 1.99814 D1 -0.00028 0.00000 0.00000 0.00015 0.00015 -0.00013 D2 -1.80562 0.00008 0.00000 0.00446 0.00446 -1.80116 D3 1.78084 0.00012 0.00000 0.00854 0.00854 1.78939 D4 1.80365 -0.00006 0.00000 -0.00270 -0.00270 1.80095 D5 -0.00169 0.00003 0.00000 0.00161 0.00161 -0.00008 D6 -2.69841 0.00006 0.00000 0.00569 0.00569 -2.69272 D7 -1.78161 -0.00011 0.00000 -0.00796 -0.00795 -1.78957 D8 2.69623 -0.00002 0.00000 -0.00364 -0.00364 2.69258 D9 -0.00049 0.00001 0.00000 0.00044 0.00044 -0.00005 D10 0.86051 0.00005 0.00000 0.00336 0.00336 0.86387 D11 3.05412 0.00001 0.00000 0.00554 0.00554 3.05966 D12 -1.24217 0.00012 0.00000 0.00733 0.00733 -1.23484 D13 -1.28448 0.00018 0.00000 0.00956 0.00956 -1.27492 D14 0.90913 0.00015 0.00000 0.01173 0.01174 0.92086 D15 2.89603 0.00025 0.00000 0.01353 0.01353 2.90956 D16 2.99117 0.00001 0.00000 0.00670 0.00670 2.99787 D17 -1.09841 -0.00002 0.00000 0.00888 0.00887 -1.08954 D18 0.88849 0.00008 0.00000 0.01067 0.01067 0.89916 D19 -0.86025 -0.00004 0.00000 -0.00339 -0.00339 -0.86363 D20 -3.05422 0.00000 0.00000 -0.00520 -0.00520 -3.05942 D21 1.24209 -0.00011 0.00000 -0.00702 -0.00702 1.23507 D22 1.28522 -0.00019 0.00000 -0.01008 -0.01008 1.27515 D23 -0.90875 -0.00014 0.00000 -0.01189 -0.01189 -0.92065 D24 -2.89562 -0.00025 0.00000 -0.01371 -0.01371 -2.90934 D25 -2.99056 -0.00002 0.00000 -0.00709 -0.00708 -2.99764 D26 1.09865 0.00003 0.00000 -0.00890 -0.00890 1.08975 D27 -0.88822 -0.00008 0.00000 -0.01072 -0.01072 -0.89894 D28 1.00889 -0.00008 0.00000 0.00190 0.00190 1.01080 D29 -1.89303 -0.00005 0.00000 0.00199 0.00199 -1.89105 D30 3.01084 0.00007 0.00000 0.00526 0.00526 3.01609 D31 0.10891 0.00009 0.00000 0.00534 0.00534 0.11425 D32 -0.58490 0.00019 0.00000 0.00641 0.00641 -0.57849 D33 2.79635 0.00021 0.00000 0.00650 0.00650 2.80285 D34 -0.00054 0.00001 0.00000 0.00055 0.00055 0.00001 D35 -2.90421 0.00005 0.00000 0.00062 0.00062 -2.90359 D36 2.90343 -0.00004 0.00000 0.00015 0.00015 2.90358 D37 -0.00024 0.00000 0.00000 0.00022 0.00022 -0.00002 D38 -1.00803 0.00007 0.00000 -0.00282 -0.00282 -1.01085 D39 -3.00976 -0.00008 0.00000 -0.00637 -0.00638 -3.01614 D40 0.58573 -0.00021 0.00000 -0.00732 -0.00732 0.57841 D41 1.89361 0.00005 0.00000 -0.00259 -0.00259 1.89102 D42 -0.10812 -0.00010 0.00000 -0.00615 -0.00615 -0.11427 D43 -2.79581 -0.00023 0.00000 -0.00709 -0.00709 -2.80290 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.021021 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-2.375729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576386 0.693030 -0.228076 2 6 0 -1.576423 -0.693008 -0.227984 3 6 0 0.446609 -1.436941 0.489945 4 6 0 1.322875 -0.703585 -0.289388 5 6 0 1.322875 0.703587 -0.289349 6 6 0 0.446615 1.436903 0.490029 7 1 0 -1.472566 1.235837 -1.160853 8 1 0 -2.075940 1.236124 0.569134 9 1 0 -1.472708 -1.235948 -1.160695 10 1 0 -2.075969 -1.235958 0.569332 11 1 0 0.393486 -2.517335 0.379482 12 1 0 0.125995 -1.067941 1.457509 13 1 0 1.870891 -1.213504 -1.080473 14 1 0 1.870905 1.213554 -1.080394 15 1 0 0.393520 2.517307 0.379657 16 1 0 0.125944 1.067821 1.457542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386037 0.000000 3 C 3.024044 2.271898 0.000000 4 C 3.218696 2.899967 1.383117 0.000000 5 C 2.899928 3.218723 2.440698 1.407173 0.000000 6 C 2.271906 3.024028 2.873845 2.440699 1.383117 7 H 1.084201 2.145104 3.681320 3.512165 2.976122 8 H 1.086301 2.146267 3.676248 4.006429 3.545777 9 H 2.145106 1.084201 2.539447 2.976217 3.512311 10 H 2.146261 1.086303 2.531817 3.545837 4.006409 11 H 3.815227 2.752767 1.087324 2.144957 3.418397 12 H 2.973267 2.424807 1.084036 2.148704 2.760861 13 H 4.030529 3.589098 2.131834 1.089107 2.145096 14 H 3.589039 4.030589 3.394069 2.145099 1.089107 15 H 2.752791 3.815236 3.956143 3.418401 2.144959 16 H 2.424810 2.973141 2.704238 2.760849 2.148707 6 7 8 9 10 6 C 0.000000 7 H 2.539507 0.000000 8 H 2.531769 1.832189 0.000000 9 H 3.681416 2.471785 3.076904 0.000000 10 H 3.676127 3.076915 2.472082 1.832189 0.000000 11 H 3.956140 4.465544 4.496941 2.738024 2.788579 12 H 2.704267 3.836484 3.308541 3.072307 2.380280 13 H 3.394068 4.145412 4.929437 3.344636 4.277857 14 H 2.131833 3.344513 4.277737 4.145631 4.929454 15 H 1.087324 2.738177 2.788471 4.465693 4.496816 16 H 1.084036 3.072370 2.380313 3.836431 3.308283 11 12 13 14 15 11 H 0.000000 12 H 1.826044 0.000000 13 H 2.452380 3.083375 0.000000 14 H 4.270074 3.832869 2.427058 0.000000 15 H 5.034642 3.753311 4.270077 2.452384 0.000000 16 H 3.753283 2.135762 3.832858 3.083382 1.826046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693038 -0.227452 2 6 0 1.576534 0.692999 -0.227345 3 6 0 -0.446795 1.436936 0.489745 4 6 0 -1.322738 0.703592 -0.289963 5 6 0 -1.322746 -0.703581 -0.289938 6 6 0 -0.446815 -1.436909 0.489799 7 1 0 1.473058 -1.235835 -1.160278 8 1 0 2.075708 -1.236142 0.569962 9 1 0 1.473212 1.235950 -1.160094 10 1 0 2.075748 1.235940 0.570185 11 1 0 -0.393620 2.517330 0.379314 12 1 0 -0.126587 1.067924 1.457439 13 1 0 -1.870420 1.213522 -1.081272 14 1 0 -1.870446 -1.213536 -1.081218 15 1 0 -0.393679 -2.517312 0.379438 16 1 0 -0.126547 -1.067838 1.457450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409847 3.4583291 2.2558291 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9887803006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000537 -0.000345 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896529 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036130 0.000035515 0.000012338 2 6 0.000034986 -0.000035847 0.000010928 3 6 -0.000043575 0.000005815 -0.000029625 4 6 0.000006755 0.000015137 0.000009582 5 6 0.000008721 -0.000014475 0.000012936 6 6 -0.000044469 -0.000007095 -0.000032421 7 1 -0.000014732 -0.000004974 0.000003487 8 1 -0.000001643 -0.000015384 -0.000005657 9 1 -0.000013948 0.000005378 0.000003484 10 1 -0.000001775 0.000015404 -0.000006592 11 1 0.000016383 0.000013452 -0.000003106 12 1 0.000004032 -0.000015134 0.000003230 13 1 -0.000004101 0.000007092 0.000010620 14 1 -0.000003805 -0.000007138 0.000010921 15 1 0.000015791 -0.000013551 -0.000003761 16 1 0.000005247 0.000015805 0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044469 RMS 0.000017629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022801 RMS 0.000008115 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02424 0.00856 0.01391 0.02179 0.02373 Eigenvalues --- 0.02448 0.03848 0.03973 0.04585 0.05031 Eigenvalues --- 0.05070 0.05138 0.05344 0.05870 0.06915 Eigenvalues --- 0.07321 0.07718 0.08309 0.08376 0.08765 Eigenvalues --- 0.08820 0.10323 0.11137 0.15488 0.15673 Eigenvalues --- 0.19927 0.20097 0.20351 0.34791 0.34918 Eigenvalues --- 0.35076 0.35126 0.35224 0.35245 0.35380 Eigenvalues --- 0.35495 0.35506 0.35513 0.40961 0.44989 Eigenvalues --- 0.46619 0.478281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R5 D6 D8 D33 1 0.59347 0.58335 -0.19982 0.19525 0.15144 D43 D32 D40 D7 D3 1 -0.15006 0.14177 -0.14098 0.12065 -0.11691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05105 -0.09103 -0.00004 -0.02424 2 R2 -0.55015 0.59347 0.00000 0.00856 3 R3 -0.10718 0.00289 -0.00003 0.01391 4 R4 -0.10079 0.00130 0.00000 0.02179 5 R5 -0.55015 0.58335 0.00001 0.02373 6 R6 -0.10770 0.00323 0.00000 0.02448 7 R7 -0.10104 0.00126 0.00001 0.03848 8 R8 -0.07908 -0.06340 -0.00003 0.03973 9 R9 -0.10563 0.00125 0.00000 0.04585 10 R10 -0.10511 0.00075 0.00000 0.05031 11 R11 -0.13436 0.06107 0.00000 0.05070 12 R12 -0.11860 0.00397 -0.00001 0.05138 13 R13 -0.07895 -0.06437 0.00000 0.05344 14 R14 -0.11869 0.00407 0.00000 0.05870 15 R15 -0.10555 0.00128 0.00000 0.06915 16 R16 -0.10566 0.00090 0.00000 0.07321 17 A1 -0.00162 -0.01590 0.00000 0.07718 18 A2 -0.01765 0.02986 0.00001 0.08309 19 A3 -0.03157 0.03409 0.00000 0.08376 20 A4 0.07704 -0.06918 0.00000 0.08765 21 A5 0.05667 -0.09960 0.00000 0.08820 22 A6 -0.00611 0.01433 0.00000 0.10323 23 A7 0.00042 -0.01506 -0.00002 0.11137 24 A8 -0.01617 0.02845 0.00000 0.15488 25 A9 -0.03047 0.03287 0.00000 0.15673 26 A10 0.06713 -0.06246 0.00000 0.19927 27 A11 0.05612 -0.09951 0.00000 0.20097 28 A12 -0.00517 0.01372 0.00000 0.20351 29 A13 -0.04566 -0.01352 -0.00003 0.34791 30 A14 -0.07112 0.01097 0.00000 0.34918 31 A15 0.14171 -0.10995 -0.00002 0.35076 32 A16 -0.01259 0.01242 0.00000 0.35126 33 A17 0.00102 0.02152 -0.00001 0.35224 34 A18 0.00659 0.01327 0.00000 0.35245 35 A19 -0.04478 0.03926 0.00000 0.35380 36 A20 0.01488 -0.01131 0.00000 0.35495 37 A21 0.03391 -0.02907 -0.00001 0.35506 38 A22 -0.04459 0.03988 0.00000 0.35513 39 A23 0.03398 -0.02907 -0.00002 0.40961 40 A24 0.01464 -0.01180 0.00000 0.44989 41 A25 -0.04456 -0.01544 0.00001 0.46619 42 A26 -0.06696 0.01077 -0.00002 0.47828 43 A27 0.13405 -0.10926 0.000001000.00000 44 A28 -0.01261 0.01278 0.000001000.00000 45 A29 0.00189 0.02176 0.000001000.00000 46 A30 0.00660 0.01334 0.000001000.00000 47 D1 -0.00142 0.00183 0.000001000.00000 48 D2 -0.07804 0.07644 0.000001000.00000 49 D3 0.05438 -0.11691 0.000001000.00000 50 D4 0.08553 -0.08108 0.000001000.00000 51 D5 0.00892 -0.00648 0.000001000.00000 52 D6 0.14134 -0.19982 0.000001000.00000 53 D7 -0.05601 0.12065 0.000001000.00000 54 D8 -0.13263 0.19525 0.000001000.00000 55 D9 -0.00020 0.00191 0.000001000.00000 56 D10 0.08423 -0.03122 0.000001000.00000 57 D11 0.01842 -0.01924 0.000001000.00000 58 D12 0.05669 -0.03164 0.000001000.00000 59 D13 0.07103 -0.03029 0.000001000.00000 60 D14 0.00522 -0.01831 0.000001000.00000 61 D15 0.04349 -0.03071 0.000001000.00000 62 D16 0.07334 -0.03968 0.000001000.00000 63 D17 0.00753 -0.02771 0.000001000.00000 64 D18 0.04580 -0.04010 0.000001000.00000 65 D19 -0.08229 0.02777 0.000001000.00000 66 D20 -0.01410 0.01519 0.000001000.00000 67 D21 -0.05414 0.02783 0.000001000.00000 68 D22 -0.07120 0.02837 0.000001000.00000 69 D23 -0.00301 0.01580 0.000001000.00000 70 D24 -0.04305 0.02844 0.000001000.00000 71 D25 -0.07285 0.03733 0.000001000.00000 72 D26 -0.00466 0.02476 0.000001000.00000 73 D27 -0.04470 0.03740 0.000001000.00000 74 D28 0.07051 0.00836 0.000001000.00000 75 D29 0.04607 0.01803 0.000001000.00000 76 D30 -0.05935 0.01853 0.000001000.00000 77 D31 -0.08378 0.02820 0.000001000.00000 78 D32 -0.07035 0.14177 0.000001000.00000 79 D33 -0.09479 0.15144 0.000001000.00000 80 D34 -0.00293 0.00151 0.000001000.00000 81 D35 -0.02484 0.00836 0.000001000.00000 82 D36 0.01894 -0.00585 0.000001000.00000 83 D37 -0.00297 0.00099 0.000001000.00000 84 D38 -0.06796 -0.00730 0.000001000.00000 85 D39 0.05585 -0.01598 0.000001000.00000 86 D40 0.06468 -0.14098 0.000001000.00000 87 D41 -0.04344 -0.01639 0.000001000.00000 88 D42 0.08037 -0.02507 0.000001000.00000 89 D43 0.08920 -0.15006 0.000001000.00000 RFO step: Lambda0=5.167029271D-08 Lambda=-1.00615965D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036056 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61923 0.00001 0.00000 -0.00014 -0.00014 2.61909 R2 4.29328 -0.00002 0.00000 0.00081 0.00081 4.29408 R3 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R4 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R5 4.29326 -0.00002 0.00000 0.00080 0.00080 4.29407 R6 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R7 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05279 R8 2.61371 -0.00001 0.00000 -0.00012 -0.00012 2.61359 R9 2.05475 -0.00001 0.00000 -0.00003 -0.00003 2.05472 R10 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R11 2.65917 -0.00002 0.00000 0.00002 0.00002 2.65919 R12 2.05811 -0.00001 0.00000 -0.00002 -0.00002 2.05809 R13 2.61371 -0.00001 0.00000 -0.00013 -0.00013 2.61359 R14 2.05811 -0.00001 0.00000 -0.00002 -0.00002 2.05809 R15 2.05475 -0.00001 0.00000 -0.00003 -0.00003 2.05472 R16 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.90437 0.00000 0.00000 0.00007 0.00007 1.90444 A2 2.09522 -0.00001 0.00000 0.00011 0.00011 2.09533 A3 2.09426 0.00000 0.00000 -0.00007 -0.00007 2.09420 A4 1.59354 0.00001 0.00000 -0.00009 -0.00009 1.59345 A5 1.58462 0.00000 0.00000 -0.00018 -0.00018 1.58445 A6 2.00989 0.00000 0.00000 0.00005 0.00005 2.00993 A7 1.90440 0.00000 0.00000 0.00007 0.00007 1.90446 A8 2.09522 -0.00001 0.00000 0.00011 0.00011 2.09533 A9 2.09425 0.00000 0.00000 -0.00008 -0.00008 2.09418 A10 1.59349 0.00001 0.00000 -0.00007 -0.00007 1.59342 A11 1.58468 0.00000 0.00000 -0.00017 -0.00017 1.58451 A12 2.00988 0.00000 0.00000 0.00004 0.00004 2.00993 A13 1.78490 0.00001 0.00000 0.00013 0.00013 1.78503 A14 1.82322 0.00001 0.00000 0.00021 0.00021 1.82344 A15 1.47789 0.00000 0.00000 -0.00027 -0.00027 1.47762 A16 2.09503 -0.00001 0.00000 -0.00014 -0.00014 2.09489 A17 2.10577 0.00000 0.00000 0.00013 0.00013 2.10590 A18 1.99814 0.00000 0.00000 -0.00002 -0.00002 1.99812 A19 2.12964 0.00001 0.00000 0.00023 0.00023 2.12987 A20 2.07124 0.00000 0.00000 -0.00009 -0.00009 2.07115 A21 2.05807 -0.00001 0.00000 -0.00017 -0.00017 2.05790 A22 2.12964 0.00001 0.00000 0.00023 0.00023 2.12987 A23 2.05807 -0.00001 0.00000 -0.00017 -0.00017 2.05791 A24 2.07124 0.00000 0.00000 -0.00009 -0.00009 2.07115 A25 1.78485 0.00001 0.00000 0.00013 0.00013 1.78499 A26 1.82324 0.00001 0.00000 0.00020 0.00020 1.82344 A27 1.47789 0.00000 0.00000 -0.00025 -0.00025 1.47763 A28 2.09503 -0.00001 0.00000 -0.00014 -0.00014 2.09490 A29 2.10577 0.00000 0.00000 0.00013 0.00013 2.10590 A30 1.99814 0.00000 0.00000 -0.00002 -0.00002 1.99812 D1 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D2 -1.80116 -0.00001 0.00000 -0.00002 -0.00002 -1.80118 D3 1.78939 0.00000 0.00000 -0.00022 -0.00022 1.78917 D4 1.80095 0.00001 0.00000 -0.00003 -0.00003 1.80092 D5 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D6 -2.69272 0.00001 0.00000 -0.00023 -0.00023 -2.69295 D7 -1.78957 0.00000 0.00000 0.00020 0.00020 -1.78937 D8 2.69258 -0.00001 0.00000 0.00019 0.00019 2.69278 D9 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D10 0.86387 -0.00001 0.00000 -0.00040 -0.00040 0.86348 D11 3.05966 -0.00001 0.00000 -0.00040 -0.00040 3.05926 D12 -1.23484 -0.00001 0.00000 -0.00048 -0.00048 -1.23531 D13 -1.27492 0.00000 0.00000 -0.00049 -0.00049 -1.27541 D14 0.92086 0.00000 0.00000 -0.00049 -0.00049 0.92037 D15 2.90956 0.00000 0.00000 -0.00057 -0.00057 2.90899 D16 2.99787 -0.00001 0.00000 -0.00053 -0.00053 2.99734 D17 -1.08954 -0.00001 0.00000 -0.00053 -0.00053 -1.09007 D18 0.89916 -0.00001 0.00000 -0.00061 -0.00061 0.89855 D19 -0.86363 0.00001 0.00000 0.00041 0.00041 -0.86322 D20 -3.05942 0.00001 0.00000 0.00042 0.00042 -3.05901 D21 1.23507 0.00001 0.00000 0.00050 0.00050 1.23557 D22 1.27515 0.00000 0.00000 0.00052 0.00052 1.27566 D23 -0.92065 0.00000 0.00000 0.00052 0.00052 -0.92013 D24 -2.90934 0.00000 0.00000 0.00060 0.00060 -2.90873 D25 -2.99764 0.00001 0.00000 0.00055 0.00055 -2.99709 D26 1.08975 0.00001 0.00000 0.00055 0.00055 1.09031 D27 -0.89894 0.00001 0.00000 0.00064 0.00064 -0.89830 D28 1.01080 -0.00001 0.00000 -0.00035 -0.00035 1.01045 D29 -1.89105 -0.00001 0.00000 -0.00021 -0.00021 -1.89126 D30 3.01609 0.00001 0.00000 -0.00006 -0.00006 3.01604 D31 0.11425 0.00001 0.00000 0.00008 0.00008 0.11433 D32 -0.57849 -0.00001 0.00000 -0.00014 -0.00014 -0.57863 D33 2.80285 -0.00001 0.00000 0.00000 0.00000 2.80285 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D35 -2.90359 0.00000 0.00000 0.00013 0.00013 -2.90346 D36 2.90358 0.00000 0.00000 -0.00014 -0.00014 2.90344 D37 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D38 -1.01085 0.00001 0.00000 0.00036 0.00036 -1.01049 D39 -3.01614 -0.00001 0.00000 0.00008 0.00008 -3.01606 D40 0.57841 0.00001 0.00000 0.00017 0.00017 0.57858 D41 1.89102 0.00001 0.00000 0.00020 0.00020 1.89122 D42 -0.11427 -0.00001 0.00000 -0.00008 -0.00008 -0.11435 D43 -2.80290 0.00001 0.00000 0.00001 0.00001 -2.80289 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.447163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 1.5616 1.3809 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2719 1.5543 2.2 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0842 1.0829 1.0711 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0863 1.0837 1.0739 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2719 1.5543 2.2 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0842 1.0829 1.071 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0863 1.0837 1.0739 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3831 1.5134 1.3742 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0873 1.083 1.0744 -DE/DX = 0.0 ! ! R10 R(3,12) 1.084 1.0873 1.0712 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4072 1.3177 1.3901 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0891 1.0732 1.0745 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3831 1.5134 1.3742 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0891 1.0732 1.0745 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0873 1.083 1.0744 -DE/DX = 0.0 ! ! R16 R(6,16) 1.084 1.0873 1.0711 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1126 112.8534 109.1123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0471 109.1382 119.76 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.9925 110.1277 119.5225 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3033 107.9466 92.4235 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.7923 109.1951 91.6547 -DE/DX = 0.0 ! ! A6 A(7,1,8) 115.158 107.4113 115.0494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1139 112.8534 109.1406 -DE/DX = 0.0 ! ! A8 A(1,2,9) 120.0473 109.1382 119.781 -DE/DX = 0.0 ! ! A9 A(1,2,10) 119.9918 110.1277 119.5368 -DE/DX = 0.0 ! ! A10 A(3,2,9) 91.3001 107.9466 92.2884 -DE/DX = 0.0 ! ! A11 A(3,2,10) 90.7954 109.1951 91.6508 -DE/DX = 0.0 ! ! A12 A(9,2,10) 115.1578 107.4113 115.0641 -DE/DX = 0.0 ! ! A13 A(2,3,4) 102.267 110.0841 101.694 -DE/DX = 0.0 ! ! A14 A(2,3,11) 104.463 109.6085 103.546 -DE/DX = 0.0 ! ! A15 A(2,3,12) 84.6769 109.0513 86.7035 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.0364 111.22 119.8149 -DE/DX = 0.0 ! ! A17 A(4,3,12) 120.6515 109.4659 120.6324 -DE/DX = 0.0 ! ! A18 A(11,3,12) 114.4848 107.347 114.5658 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.0193 118.6496 121.4119 -DE/DX = 0.0 ! ! A20 A(3,4,13) 118.6732 119.341 118.8752 -DE/DX = 0.0 ! ! A21 A(5,4,13) 117.9188 122.0091 118.393 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.0194 118.6496 121.4141 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.919 122.0091 118.3944 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.6732 119.341 118.8721 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.2645 110.0841 101.7063 -DE/DX = 0.0 ! ! A26 A(1,6,15) 104.4641 109.6085 103.6027 -DE/DX = 0.0 ! ! A27 A(1,6,16) 84.6766 109.0513 86.6015 -DE/DX = 0.0 ! ! A28 A(5,6,15) 120.0366 111.22 119.8161 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.6518 109.4659 120.6443 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.485 107.347 114.5652 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0075 0.0 -0.0266 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -103.1991 -120.0131 -104.3453 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 102.5242 122.3076 103.3712 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 103.1869 120.0131 104.4323 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -0.0046 0.0 0.1135 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -154.2813 -117.6792 -152.17 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -102.5348 -122.3076 -103.4033 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 154.2737 117.6792 152.2779 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -0.003 0.0 -0.0056 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.4962 44.921 50.5864 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 175.3053 167.5617 175.5161 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -70.7509 -75.188 -70.0205 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -73.0475 -75.7746 -72.1286 -DE/DX = 0.0 ! ! D14 D(7,1,6,15) 52.7615 46.866 52.8011 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) 166.7054 164.1163 167.2644 -DE/DX = 0.0 ! ! D16 D(8,1,6,5) 171.765 167.7503 172.7095 -DE/DX = 0.0 ! ! D17 D(8,1,6,15) -62.4259 -69.609 -62.3608 -DE/DX = 0.0 ! ! D18 D(8,1,6,16) 51.518 47.6413 52.1025 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -49.4825 -44.921 -50.5468 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -175.2921 -167.5617 -175.446 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 70.7643 75.188 70.0683 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 73.0605 75.7746 72.1396 -DE/DX = 0.0 ! ! D23 D(9,2,3,11) -52.7491 -46.866 -52.7596 -DE/DX = 0.0 ! ! D24 D(9,2,3,12) -166.6927 -164.1163 -167.2453 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) -171.7523 -167.7503 -172.6909 -DE/DX = 0.0 ! ! D26 D(10,2,3,11) 62.4382 69.609 62.4099 -DE/DX = 0.0 ! ! D27 D(10,2,3,12) -51.5054 -47.6413 -52.0758 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 57.9144 47.8578 58.7806 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -108.349 -131.967 -107.888 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) 172.8095 169.5447 172.0024 -DE/DX = 0.0 ! ! D31 D(11,3,4,13) 6.546 -10.2802 5.3338 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -33.1453 -72.0002 -34.3333 -DE/DX = 0.0 ! ! D33 D(12,3,4,13) 160.5913 108.1749 158.998 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0003 0.0 -0.0386 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -166.3634 -179.82 -166.7713 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) 166.3627 179.82 166.6923 -DE/DX = 0.0 ! ! D37 D(13,4,5,14) -0.001 0.0 -0.0405 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -57.9174 -47.8578 -58.7498 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) -172.8121 -169.5447 -172.0515 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) 33.1406 72.0002 34.2534 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 108.3475 131.967 107.9213 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -6.5472 10.2802 -5.3804 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -160.5946 -108.1749 -159.0756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576386 0.693030 -0.228076 2 6 0 -1.576423 -0.693008 -0.227984 3 6 0 0.446609 -1.436941 0.489945 4 6 0 1.322875 -0.703585 -0.289388 5 6 0 1.322875 0.703587 -0.289349 6 6 0 0.446615 1.436903 0.490029 7 1 0 -1.472566 1.235837 -1.160853 8 1 0 -2.075940 1.236124 0.569134 9 1 0 -1.472708 -1.235948 -1.160695 10 1 0 -2.075969 -1.235958 0.569332 11 1 0 0.393486 -2.517335 0.379482 12 1 0 0.125995 -1.067941 1.457509 13 1 0 1.870891 -1.213504 -1.080473 14 1 0 1.870905 1.213554 -1.080394 15 1 0 0.393520 2.517307 0.379657 16 1 0 0.125944 1.067821 1.457542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386037 0.000000 3 C 3.024044 2.271898 0.000000 4 C 3.218696 2.899967 1.383117 0.000000 5 C 2.899928 3.218723 2.440698 1.407173 0.000000 6 C 2.271906 3.024028 2.873845 2.440699 1.383117 7 H 1.084201 2.145104 3.681320 3.512165 2.976122 8 H 1.086301 2.146267 3.676248 4.006429 3.545777 9 H 2.145106 1.084201 2.539447 2.976217 3.512311 10 H 2.146261 1.086303 2.531817 3.545837 4.006409 11 H 3.815227 2.752767 1.087324 2.144957 3.418397 12 H 2.973267 2.424807 1.084036 2.148704 2.760861 13 H 4.030529 3.589098 2.131834 1.089107 2.145096 14 H 3.589039 4.030589 3.394069 2.145099 1.089107 15 H 2.752791 3.815236 3.956143 3.418401 2.144959 16 H 2.424810 2.973141 2.704238 2.760849 2.148707 6 7 8 9 10 6 C 0.000000 7 H 2.539507 0.000000 8 H 2.531769 1.832189 0.000000 9 H 3.681416 2.471785 3.076904 0.000000 10 H 3.676127 3.076915 2.472082 1.832189 0.000000 11 H 3.956140 4.465544 4.496941 2.738024 2.788579 12 H 2.704267 3.836484 3.308541 3.072307 2.380280 13 H 3.394068 4.145412 4.929437 3.344636 4.277857 14 H 2.131833 3.344513 4.277737 4.145631 4.929454 15 H 1.087324 2.738177 2.788471 4.465693 4.496816 16 H 1.084036 3.072370 2.380313 3.836431 3.308283 11 12 13 14 15 11 H 0.000000 12 H 1.826044 0.000000 13 H 2.452380 3.083375 0.000000 14 H 4.270074 3.832869 2.427058 0.000000 15 H 5.034642 3.753311 4.270077 2.452384 0.000000 16 H 3.753283 2.135762 3.832858 3.083382 1.826046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693038 -0.227452 2 6 0 1.576534 0.692999 -0.227345 3 6 0 -0.446795 1.436936 0.489745 4 6 0 -1.322738 0.703592 -0.289963 5 6 0 -1.322746 -0.703581 -0.289938 6 6 0 -0.446815 -1.436909 0.489799 7 1 0 1.473058 -1.235835 -1.160278 8 1 0 2.075708 -1.236142 0.569962 9 1 0 1.473212 1.235950 -1.160094 10 1 0 2.075748 1.235940 0.570185 11 1 0 -0.393620 2.517330 0.379314 12 1 0 -0.126587 1.067924 1.457439 13 1 0 -1.870420 1.213522 -1.081272 14 1 0 -1.870446 -1.213536 -1.081218 15 1 0 -0.393679 -2.517312 0.379438 16 1 0 -0.126547 -1.067838 1.457450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409847 3.4583291 2.2558291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18099 -10.18040 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73933 -0.71077 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42154 Alpha occ. eigenvalues -- -0.40127 -0.39985 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00858 0.01958 0.09612 0.10981 0.12512 Alpha virt. eigenvalues -- 0.14388 0.14672 0.15216 0.17260 0.20352 Alpha virt. eigenvalues -- 0.20551 0.23974 0.25000 0.29345 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46605 0.50496 0.52393 Alpha virt. eigenvalues -- 0.55566 0.57713 0.58423 0.61576 0.62708 Alpha virt. eigenvalues -- 0.64307 0.65787 0.67248 0.67547 0.73027 Alpha virt. eigenvalues -- 0.74531 0.82097 0.85451 0.86436 0.86460 Alpha virt. eigenvalues -- 0.86719 0.88477 0.89383 0.93853 0.95409 Alpha virt. eigenvalues -- 0.96129 0.98966 1.00757 1.05964 1.07030 Alpha virt. eigenvalues -- 1.11186 1.16085 1.23217 1.28862 1.38681 Alpha virt. eigenvalues -- 1.39796 1.49547 1.52975 1.60931 1.61226 Alpha virt. eigenvalues -- 1.73969 1.76527 1.82967 1.92172 1.93232 Alpha virt. eigenvalues -- 1.96088 1.97575 1.99296 2.03558 2.05346 Alpha virt. eigenvalues -- 2.09028 2.13050 2.19528 2.19766 2.25191 Alpha virt. eigenvalues -- 2.27794 2.27829 2.43191 2.52848 2.57662 Alpha virt. eigenvalues -- 2.60460 2.60924 2.67136 2.70067 2.87019 Alpha virt. eigenvalues -- 3.04988 4.12016 4.22896 4.27927 4.28742 Alpha virt. eigenvalues -- 4.43253 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023044 0.570202 -0.014201 -0.022232 -0.013616 0.090732 2 C 0.570202 5.023048 0.090732 -0.013617 -0.022231 -0.014202 3 C -0.014201 0.090732 5.097639 0.564456 -0.043052 -0.030632 4 C -0.022232 -0.013617 0.564456 4.789165 0.546460 -0.043052 5 C -0.013616 -0.022231 -0.043052 0.546460 4.789161 0.564457 6 C 0.090732 -0.014202 -0.030632 -0.043052 0.564457 5.097637 7 H 0.382178 -0.034305 0.000602 0.000451 -0.002519 -0.007024 8 H 0.376815 -0.038171 0.000868 0.000523 0.000310 -0.008628 9 H -0.034304 0.382180 -0.007025 -0.002520 0.000451 0.000602 10 H -0.038172 0.376814 -0.008627 0.000310 0.000523 0.000868 11 H 0.000939 -0.004610 0.362276 -0.026906 0.005469 0.000391 12 H -0.006341 -0.013442 0.370655 -0.029610 -0.013402 0.005835 13 H -0.000100 0.000601 -0.059607 0.369508 -0.045300 0.006652 14 H 0.000601 -0.000100 0.006652 -0.045300 0.369508 -0.059606 15 H -0.004609 0.000939 0.000391 0.005469 -0.026906 0.362275 16 H -0.013442 -0.006342 0.005836 -0.013402 -0.029610 0.370655 7 8 9 10 11 12 1 C 0.382178 0.376815 -0.034304 -0.038172 0.000939 -0.006341 2 C -0.034305 -0.038171 0.382180 0.376814 -0.004610 -0.013442 3 C 0.000602 0.000868 -0.007025 -0.008627 0.362276 0.370655 4 C 0.000451 0.000523 -0.002520 0.000310 -0.026906 -0.029610 5 C -0.002519 0.000310 0.000451 0.000523 0.005469 -0.013402 6 C -0.007024 -0.008628 0.000602 0.000868 0.000391 0.005835 7 H 0.553330 -0.042359 -0.007940 0.004826 -0.000024 -0.000001 8 H -0.042359 0.570613 0.004826 -0.008114 -0.000025 0.000433 9 H -0.007940 0.004826 0.553327 -0.042359 -0.000780 0.000919 10 H 0.004826 -0.008114 -0.042359 0.570619 0.000387 -0.002763 11 H -0.000024 -0.000025 -0.000780 0.000387 0.573350 -0.043165 12 H -0.000001 0.000433 0.000919 -0.002763 -0.043165 0.564556 13 H -0.000006 0.000006 0.000400 -0.000044 -0.007305 0.005450 14 H 0.000400 -0.000044 -0.000006 0.000006 -0.000159 -0.000012 15 H -0.000780 0.000387 -0.000024 -0.000025 -0.000007 -0.000091 16 H 0.000919 -0.002763 -0.000001 0.000434 -0.000091 0.005145 13 14 15 16 1 C -0.000100 0.000601 -0.004609 -0.013442 2 C 0.000601 -0.000100 0.000939 -0.006342 3 C -0.059607 0.006652 0.000391 0.005836 4 C 0.369508 -0.045300 0.005469 -0.013402 5 C -0.045300 0.369508 -0.026906 -0.029610 6 C 0.006652 -0.059606 0.362275 0.370655 7 H -0.000006 0.000400 -0.000780 0.000919 8 H 0.000006 -0.000044 0.000387 -0.002763 9 H 0.000400 -0.000006 -0.000024 -0.000001 10 H -0.000044 0.000006 -0.000025 0.000434 11 H -0.007305 -0.000159 -0.000007 -0.000091 12 H 0.005450 -0.000012 -0.000091 0.005145 13 H 0.617426 -0.008001 -0.000159 -0.000012 14 H -0.008001 0.617425 -0.007305 0.005450 15 H -0.000159 -0.007305 0.573349 -0.043165 16 H -0.000012 0.005450 -0.043165 0.564557 Mulliken charges: 1 1 C -0.297494 2 C -0.297498 3 C -0.336964 4 C -0.079704 5 C -0.079703 6 C -0.336961 7 H 0.152250 8 H 0.145325 9 H 0.152253 10 H 0.145319 11 H 0.140262 12 H 0.155835 13 H 0.120491 14 H 0.120491 15 H 0.140262 16 H 0.155834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000081 2 C 0.000075 3 C -0.040867 4 C 0.040787 5 C 0.040789 6 C -0.040865 Electronic spatial extent (au): = 615.1049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3946 Y= 0.0000 Z= 0.0064 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6388 YY= -35.6285 ZZ= -36.6998 XY= 0.0001 XZ= 2.5897 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9830 YY= 2.0272 ZZ= 0.9559 XY= 0.0001 XZ= 2.5897 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6344 YYY= -0.0002 ZZZ= 0.1701 XYY= 1.1176 XXY= -0.0003 XXZ= -1.8773 XZZ= 1.1836 YZZ= 0.0001 YYZ= -1.1633 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1237 YYYY= -313.5369 ZZZZ= -102.6184 XXXY= 0.0002 XXXZ= 16.8158 YYYX= 0.0006 YYYZ= -0.0015 ZZZX= 2.7292 ZZZY= 0.0006 XXYY= -122.2683 XXZZ= -82.8149 YYZZ= -71.9566 XXYZ= -0.0003 YYXZ= 4.1454 ZZXY= 0.0002 N-N= 2.239887803006D+02 E-N=-9.901015149102D+02 KE= 2.321590372688D+02 1\1\GINC-CX1-15-34-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\14-Feb-2014 \0\\# opt=qst3 freq b3lyp/6-31g(d) geom=connectivity\\Title Card Requi red\\0,1\C,-1.5763858264,0.6930296073,-0.2280760631\C,-1.5764229862,-0 .6930075291,-0.2279837464\C,0.446609237,-1.4369413811,0.4899451602\C,1 .3228749846,-0.7035851566,-0.2893878798\C,1.3228754789,0.7035874347,-0 .2893491009\C,0.446615337,1.4369032023,0.4900285484\H,-1.4725663678,1. 2358371724,-1.1608528613\H,-2.0759401316,1.2361236019,0.5691343216\H,- 1.4727080858,-1.2359481605,-1.1606946468\H,-2.0759686544,-1.2359582636 ,0.5693318238\H,0.3934857151,-2.5173348761,0.3794817344\H,0.125994823, -1.0679412643,1.4575091639\H,1.8708905287,-1.2135043468,-1.0804728752\ H,1.8709045914,1.2135535852,-1.0803943045\H,0.3935202796,2.5173072691, 0.3796566159\H,0.1259440769,1.0678211053,1.4575421098\\Version=ES64L-G 09RevD.01\State=1-A\HF=-234.5438965\RMSD=7.453e-09\RMSF=1.763e-05\Dipo le=-0.155252,0.0000151,0.0024522\Quadrupole=-2.2162075,1.5071587,0.709 0488,0.000072,-1.9266248,0.0000701\PG=C01 [X(C6H10)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 8 minutes 22.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 03:56:19 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5763858264,0.6930296073,-0.2280760631 C,0,-1.5764229862,-0.6930075291,-0.2279837464 C,0,0.446609237,-1.4369413811,0.4899451602 C,0,1.3228749846,-0.7035851566,-0.2893878798 C,0,1.3228754789,0.7035874347,-0.2893491009 C,0,0.446615337,1.4369032023,0.4900285484 H,0,-1.4725663678,1.2358371724,-1.1608528613 H,0,-2.0759401316,1.2361236019,0.5691343216 H,0,-1.4727080858,-1.2359481605,-1.1606946468 H,0,-2.0759686544,-1.2359582636,0.5693318238 H,0,0.3934857151,-2.5173348761,0.3794817344 H,0,0.125994823,-1.0679412643,1.4575091639 H,0,1.8708905287,-1.2135043468,-1.0804728752 H,0,1.8709045914,1.2135535852,-1.0803943045 H,0,0.3935202796,2.5173072691,0.3796566159 H,0,0.1259440769,1.0678211053,1.4575421098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2719 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0863 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2719 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4072 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.1126 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0471 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 119.9925 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 91.3033 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 90.7923 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 115.158 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.1139 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 120.0473 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 119.9918 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 91.3001 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 90.7954 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 115.1578 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 102.267 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 104.463 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 84.6769 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 120.0364 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 120.6515 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 114.4848 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.0193 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 118.6732 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 117.9188 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.0194 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.919 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 118.6732 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 102.2645 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 104.4641 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 84.6766 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 120.0366 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 120.6518 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0075 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -103.1991 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) 102.5242 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 103.1869 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -0.0046 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) -154.2813 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -102.5348 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 154.2737 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,10) -0.003 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 49.4962 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 175.3053 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) -70.7509 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -73.0475 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,15) 52.7615 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) 166.7054 calculate D2E/DX2 analytically ! ! D16 D(8,1,6,5) 171.765 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,15) -62.4259 calculate D2E/DX2 analytically ! ! D18 D(8,1,6,16) 51.518 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -49.4825 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) -175.2921 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 70.7643 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 73.0605 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,11) -52.7491 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,12) -166.6927 calculate D2E/DX2 analytically ! ! D25 D(10,2,3,4) -171.7523 calculate D2E/DX2 analytically ! ! D26 D(10,2,3,11) 62.4382 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,12) -51.5054 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 57.9144 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) -108.349 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) 172.8095 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,13) 6.546 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -33.1453 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,13) 160.5913 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -166.3634 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,6) 166.3627 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,14) -0.001 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -57.9174 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,15) -172.8121 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) 33.1406 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 108.3475 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) -6.5472 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) -160.5946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576386 0.693030 -0.228076 2 6 0 -1.576423 -0.693008 -0.227984 3 6 0 0.446609 -1.436941 0.489945 4 6 0 1.322875 -0.703585 -0.289388 5 6 0 1.322875 0.703587 -0.289349 6 6 0 0.446615 1.436903 0.490029 7 1 0 -1.472566 1.235837 -1.160853 8 1 0 -2.075940 1.236124 0.569134 9 1 0 -1.472708 -1.235948 -1.160695 10 1 0 -2.075969 -1.235958 0.569332 11 1 0 0.393486 -2.517335 0.379482 12 1 0 0.125995 -1.067941 1.457509 13 1 0 1.870891 -1.213504 -1.080473 14 1 0 1.870905 1.213554 -1.080394 15 1 0 0.393520 2.517307 0.379657 16 1 0 0.125944 1.067821 1.457542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386037 0.000000 3 C 3.024044 2.271898 0.000000 4 C 3.218696 2.899967 1.383117 0.000000 5 C 2.899928 3.218723 2.440698 1.407173 0.000000 6 C 2.271906 3.024028 2.873845 2.440699 1.383117 7 H 1.084201 2.145104 3.681320 3.512165 2.976122 8 H 1.086301 2.146267 3.676248 4.006429 3.545777 9 H 2.145106 1.084201 2.539447 2.976217 3.512311 10 H 2.146261 1.086303 2.531817 3.545837 4.006409 11 H 3.815227 2.752767 1.087324 2.144957 3.418397 12 H 2.973267 2.424807 1.084036 2.148704 2.760861 13 H 4.030529 3.589098 2.131834 1.089107 2.145096 14 H 3.589039 4.030589 3.394069 2.145099 1.089107 15 H 2.752791 3.815236 3.956143 3.418401 2.144959 16 H 2.424810 2.973141 2.704238 2.760849 2.148707 6 7 8 9 10 6 C 0.000000 7 H 2.539507 0.000000 8 H 2.531769 1.832189 0.000000 9 H 3.681416 2.471785 3.076904 0.000000 10 H 3.676127 3.076915 2.472082 1.832189 0.000000 11 H 3.956140 4.465544 4.496941 2.738024 2.788579 12 H 2.704267 3.836484 3.308541 3.072307 2.380280 13 H 3.394068 4.145412 4.929437 3.344636 4.277857 14 H 2.131833 3.344513 4.277737 4.145631 4.929454 15 H 1.087324 2.738177 2.788471 4.465693 4.496816 16 H 1.084036 3.072370 2.380313 3.836431 3.308283 11 12 13 14 15 11 H 0.000000 12 H 1.826044 0.000000 13 H 2.452380 3.083375 0.000000 14 H 4.270074 3.832869 2.427058 0.000000 15 H 5.034642 3.753311 4.270077 2.452384 0.000000 16 H 3.753283 2.135762 3.832858 3.083382 1.826046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576490 -0.693038 -0.227452 2 6 0 1.576534 0.692999 -0.227345 3 6 0 -0.446795 1.436936 0.489745 4 6 0 -1.322738 0.703592 -0.289963 5 6 0 -1.322746 -0.703581 -0.289938 6 6 0 -0.446815 -1.436909 0.489799 7 1 0 1.473058 -1.235835 -1.160278 8 1 0 2.075708 -1.236142 0.569962 9 1 0 1.473212 1.235950 -1.160094 10 1 0 2.075748 1.235940 0.570185 11 1 0 -0.393620 2.517330 0.379314 12 1 0 -0.126587 1.067924 1.457439 13 1 0 -1.870420 1.213522 -1.081272 14 1 0 -1.870446 -1.213536 -1.081218 15 1 0 -0.393679 -2.517312 0.379438 16 1 0 -0.126547 -1.067838 1.457450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409847 3.4583291 2.2558291 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9887803006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896529 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.79D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18531 -10.18529 -10.18099 -10.18040 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73933 -0.71077 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42154 Alpha occ. eigenvalues -- -0.40127 -0.39985 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00858 0.01958 0.09612 0.10981 0.12512 Alpha virt. eigenvalues -- 0.14388 0.14672 0.15216 0.17260 0.20352 Alpha virt. eigenvalues -- 0.20551 0.23974 0.25000 0.29345 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43178 0.46605 0.50496 0.52393 Alpha virt. eigenvalues -- 0.55566 0.57713 0.58423 0.61576 0.62708 Alpha virt. eigenvalues -- 0.64307 0.65787 0.67248 0.67547 0.73027 Alpha virt. eigenvalues -- 0.74531 0.82097 0.85451 0.86436 0.86460 Alpha virt. eigenvalues -- 0.86719 0.88477 0.89383 0.93853 0.95409 Alpha virt. eigenvalues -- 0.96129 0.98966 1.00757 1.05964 1.07030 Alpha virt. eigenvalues -- 1.11186 1.16085 1.23217 1.28862 1.38681 Alpha virt. eigenvalues -- 1.39796 1.49547 1.52975 1.60931 1.61226 Alpha virt. eigenvalues -- 1.73969 1.76527 1.82967 1.92172 1.93232 Alpha virt. eigenvalues -- 1.96088 1.97575 1.99296 2.03558 2.05346 Alpha virt. eigenvalues -- 2.09028 2.13050 2.19528 2.19766 2.25191 Alpha virt. eigenvalues -- 2.27794 2.27829 2.43191 2.52848 2.57662 Alpha virt. eigenvalues -- 2.60460 2.60924 2.67136 2.70067 2.87019 Alpha virt. eigenvalues -- 3.04988 4.12016 4.22896 4.27927 4.28742 Alpha virt. eigenvalues -- 4.43253 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.023045 0.570202 -0.014201 -0.022232 -0.013616 0.090732 2 C 0.570202 5.023047 0.090732 -0.013616 -0.022231 -0.014202 3 C -0.014201 0.090732 5.097638 0.564457 -0.043052 -0.030632 4 C -0.022232 -0.013616 0.564457 4.789165 0.546461 -0.043052 5 C -0.013616 -0.022231 -0.043052 0.546461 4.789161 0.564457 6 C 0.090732 -0.014202 -0.030632 -0.043052 0.564457 5.097638 7 H 0.382178 -0.034305 0.000602 0.000451 -0.002519 -0.007024 8 H 0.376814 -0.038171 0.000868 0.000523 0.000310 -0.008628 9 H -0.034304 0.382180 -0.007025 -0.002520 0.000451 0.000602 10 H -0.038172 0.376814 -0.008627 0.000310 0.000523 0.000868 11 H 0.000939 -0.004610 0.362276 -0.026906 0.005469 0.000391 12 H -0.006341 -0.013442 0.370655 -0.029610 -0.013402 0.005835 13 H -0.000100 0.000601 -0.059607 0.369508 -0.045300 0.006652 14 H 0.000601 -0.000100 0.006652 -0.045300 0.369508 -0.059606 15 H -0.004609 0.000939 0.000391 0.005469 -0.026906 0.362275 16 H -0.013442 -0.006342 0.005836 -0.013402 -0.029610 0.370655 7 8 9 10 11 12 1 C 0.382178 0.376814 -0.034304 -0.038172 0.000939 -0.006341 2 C -0.034305 -0.038171 0.382180 0.376814 -0.004610 -0.013442 3 C 0.000602 0.000868 -0.007025 -0.008627 0.362276 0.370655 4 C 0.000451 0.000523 -0.002520 0.000310 -0.026906 -0.029610 5 C -0.002519 0.000310 0.000451 0.000523 0.005469 -0.013402 6 C -0.007024 -0.008628 0.000602 0.000868 0.000391 0.005835 7 H 0.553330 -0.042359 -0.007940 0.004826 -0.000024 -0.000001 8 H -0.042359 0.570613 0.004826 -0.008114 -0.000025 0.000433 9 H -0.007940 0.004826 0.553327 -0.042359 -0.000780 0.000919 10 H 0.004826 -0.008114 -0.042359 0.570619 0.000387 -0.002763 11 H -0.000024 -0.000025 -0.000780 0.000387 0.573350 -0.043165 12 H -0.000001 0.000433 0.000919 -0.002763 -0.043165 0.564556 13 H -0.000006 0.000006 0.000400 -0.000044 -0.007305 0.005450 14 H 0.000400 -0.000044 -0.000006 0.000006 -0.000159 -0.000012 15 H -0.000780 0.000387 -0.000024 -0.000025 -0.000007 -0.000091 16 H 0.000919 -0.002763 -0.000001 0.000434 -0.000091 0.005145 13 14 15 16 1 C -0.000100 0.000601 -0.004609 -0.013442 2 C 0.000601 -0.000100 0.000939 -0.006342 3 C -0.059607 0.006652 0.000391 0.005836 4 C 0.369508 -0.045300 0.005469 -0.013402 5 C -0.045300 0.369508 -0.026906 -0.029610 6 C 0.006652 -0.059606 0.362275 0.370655 7 H -0.000006 0.000400 -0.000780 0.000919 8 H 0.000006 -0.000044 0.000387 -0.002763 9 H 0.000400 -0.000006 -0.000024 -0.000001 10 H -0.000044 0.000006 -0.000025 0.000434 11 H -0.007305 -0.000159 -0.000007 -0.000091 12 H 0.005450 -0.000012 -0.000091 0.005145 13 H 0.617426 -0.008001 -0.000159 -0.000012 14 H -0.008001 0.617425 -0.007305 0.005450 15 H -0.000159 -0.007305 0.573349 -0.043165 16 H -0.000012 0.005450 -0.043165 0.564557 Mulliken charges: 1 1 C -0.297494 2 C -0.297497 3 C -0.336963 4 C -0.079703 5 C -0.079702 6 C -0.336962 7 H 0.152250 8 H 0.145325 9 H 0.152253 10 H 0.145319 11 H 0.140262 12 H 0.155834 13 H 0.120491 14 H 0.120491 15 H 0.140262 16 H 0.155834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000081 2 C 0.000075 3 C -0.040866 4 C 0.040788 5 C 0.040789 6 C -0.040866 APT charges: 1 1 C -0.008304 2 C -0.008313 3 C 0.067113 4 C -0.060646 5 C -0.060632 6 C 0.067099 7 H -0.005158 8 H 0.004335 9 H -0.005151 10 H 0.004323 11 H 0.002052 12 H -0.004485 13 H 0.005100 14 H 0.005100 15 H 0.002055 16 H -0.004486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009128 2 C -0.009141 3 C 0.064679 4 C -0.055546 5 C -0.055533 6 C 0.064668 Electronic spatial extent (au): = 615.1049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3946 Y= 0.0000 Z= 0.0064 Tot= 0.3947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6388 YY= -35.6285 ZZ= -36.6998 XY= 0.0001 XZ= 2.5897 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9830 YY= 2.0272 ZZ= 0.9559 XY= 0.0001 XZ= 2.5897 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6345 YYY= -0.0002 ZZZ= 0.1701 XYY= 1.1176 XXY= -0.0003 XXZ= -1.8773 XZZ= 1.1836 YZZ= 0.0001 YYZ= -1.1633 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1237 YYYY= -313.5369 ZZZZ= -102.6184 XXXY= 0.0002 XXXZ= 16.8158 YYYX= 0.0006 YYYZ= -0.0015 ZZZX= 2.7292 ZZZY= 0.0006 XXYY= -122.2683 XXZZ= -82.8149 YYZZ= -71.9566 XXYZ= -0.0003 YYXZ= 4.1454 ZZXY= 0.0002 N-N= 2.239887803006D+02 E-N=-9.901015159955D+02 KE= 2.321590375937D+02 Exact polarizability: 76.085 0.000 80.739 6.782 0.000 50.532 Approx polarizability: 130.618 0.000 137.819 12.360 0.000 74.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.4316 -4.9436 -0.0006 -0.0003 0.0003 11.1457 Low frequencies --- 20.1646 136.0151 203.8233 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9357309 3.0751549 0.8391448 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.4312 135.9605 203.8104 Red. masses -- 8.2398 2.1673 3.9497 Frc consts -- 1.3403 0.0236 0.0967 IR Inten -- 5.7902 0.7247 0.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 3 6 -0.36 0.12 0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 4 6 -0.01 0.07 0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 5 6 -0.01 -0.07 0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 6 6 -0.36 -0.12 0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 7 1 -0.13 -0.04 0.02 0.21 -0.20 0.29 -0.08 0.29 -0.18 8 1 -0.09 -0.05 0.06 0.06 0.29 0.35 0.04 0.02 -0.21 9 1 -0.13 0.04 0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 10 1 -0.09 0.05 0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 11 1 -0.24 0.10 0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 12 1 0.18 -0.03 -0.14 0.10 -0.13 0.02 0.00 -0.06 -0.01 13 1 0.09 -0.01 -0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 14 1 0.09 0.01 -0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 15 1 -0.24 -0.10 0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 16 1 0.18 0.03 -0.14 -0.10 -0.13 -0.02 0.00 -0.06 0.01 4 5 6 A A A Frequencies -- 284.6667 377.5154 404.8701 Red. masses -- 2.7219 2.5725 2.8950 Frc consts -- 0.1300 0.2160 0.2796 IR Inten -- 0.3278 0.1104 2.3260 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 2 6 0.10 0.00 0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 3 6 0.05 0.04 -0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 4 6 -0.16 0.00 0.09 0.10 0.00 0.05 0.02 0.06 -0.05 5 6 -0.16 0.00 0.09 0.10 0.00 0.05 -0.02 0.06 0.05 6 6 0.05 -0.04 -0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 7 1 0.27 0.01 0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 8 1 -0.01 0.00 0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.07 9 1 0.27 -0.01 0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 10 1 -0.01 0.00 0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 11 1 0.03 0.03 -0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 12 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.29 0.09 0.13 13 1 -0.37 -0.03 0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 14 1 -0.37 0.03 0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 15 1 0.03 -0.03 -0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 16 1 0.14 -0.14 -0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.6298 591.3213 624.4180 Red. masses -- 2.5096 2.0017 1.0936 Frc consts -- 0.3559 0.4124 0.2512 IR Inten -- 0.6277 0.0143 1.6100 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 2 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 3 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 4 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 5 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 6 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 7 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 8 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 9 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 10 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 11 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 12 1 0.31 0.09 -0.14 0.08 0.47 0.21 0.02 -0.03 0.00 13 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 14 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 15 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 16 1 -0.31 0.09 0.14 -0.08 0.47 -0.21 0.02 0.02 0.00 10 11 12 A A A Frequencies -- 697.0936 782.6331 815.2478 Red. masses -- 1.2074 1.5037 1.1181 Frc consts -- 0.3457 0.5427 0.4378 IR Inten -- 24.2219 0.5171 0.1665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 2 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 3 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 4 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 5 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 6 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 7 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 8 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 9 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 10 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 11 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 12 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 13 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 14 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 15 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 16 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 -0.31 -0.15 0.19 13 14 15 A A A Frequencies -- 855.4096 910.3889 951.6080 Red. masses -- 1.0297 1.1530 1.3752 Frc consts -- 0.4439 0.5631 0.7337 IR Inten -- 0.2472 13.8189 17.0480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.07 -0.01 0.02 -0.02 -0.01 0.01 2 6 0.01 0.01 0.02 0.07 -0.01 -0.02 -0.02 0.01 0.01 3 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 5 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 6 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 7 1 0.08 0.43 -0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 8 1 -0.12 -0.43 -0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 9 1 0.08 -0.43 -0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 10 1 -0.12 0.43 -0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 11 1 -0.08 0.01 0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 12 1 -0.07 0.03 0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 13 1 0.00 -0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 14 1 0.00 0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 15 1 -0.08 -0.01 0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 16 1 -0.07 -0.03 0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5656 984.6615 992.4477 Red. masses -- 1.2877 1.3148 1.1349 Frc consts -- 0.7162 0.7511 0.6586 IR Inten -- 0.1539 2.7791 2.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 2 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 -0.01 0.04 3 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 4 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 -0.01 5 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 0.01 6 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 7 1 0.10 0.04 -0.05 0.05 0.07 -0.03 0.53 0.00 -0.11 8 1 0.05 0.01 -0.03 0.39 0.07 -0.17 -0.29 0.06 0.16 9 1 0.10 -0.04 -0.05 -0.05 0.07 0.03 -0.53 0.00 0.11 10 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 0.29 0.06 -0.16 11 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.15 0.01 0.05 12 1 -0.20 -0.07 0.07 -0.21 0.02 0.07 -0.19 0.05 0.08 13 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 -0.11 -0.01 0.06 14 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 0.11 -0.01 -0.06 15 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 0.01 -0.05 16 1 -0.20 0.07 0.07 0.21 0.02 -0.07 0.19 0.05 -0.08 19 20 21 A A A Frequencies -- 1011.0978 1016.8350 1110.3436 Red. masses -- 1.1859 1.1254 1.6491 Frc consts -- 0.7143 0.6856 1.1979 IR Inten -- 27.8333 5.3479 1.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.00 2 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 0.01 0.00 3 6 0.06 0.02 -0.03 0.02 -0.02 0.00 0.07 0.03 0.05 4 6 -0.01 0.01 0.01 0.04 0.01 -0.04 -0.08 0.10 -0.07 5 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 -0.08 -0.10 -0.07 6 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 0.07 -0.03 0.05 7 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 -0.05 -0.04 0.02 8 1 -0.28 -0.09 0.11 0.22 0.03 -0.10 -0.08 -0.04 0.03 9 1 -0.30 0.13 0.09 0.13 0.02 -0.03 -0.05 0.04 0.02 10 1 -0.28 0.09 0.11 -0.22 0.03 0.10 -0.08 0.04 0.03 11 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 -0.15 0.05 0.01 12 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 0.18 0.25 0.10 13 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 0.16 0.55 0.04 14 1 -0.08 0.07 0.01 0.39 0.08 -0.31 0.16 -0.55 0.04 15 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 -0.15 -0.05 0.01 16 1 -0.45 0.02 0.13 0.34 0.11 -0.18 0.18 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.5527 1255.4788 1260.3438 Red. masses -- 1.5293 1.4107 1.7935 Frc consts -- 1.1193 1.3101 1.6785 IR Inten -- 0.4956 0.0416 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 2 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 3 6 -0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 -0.02 0.08 -0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 5 6 0.02 0.08 0.05 0.01 0.00 0.02 0.04 -0.04 0.04 6 6 0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 7 1 -0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 8 1 -0.01 -0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 9 1 0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 10 1 0.01 -0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 11 1 -0.38 -0.13 -0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 12 1 0.22 0.21 0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 13 1 0.12 0.32 0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 14 1 -0.12 0.32 -0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 15 1 0.38 -0.13 0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 16 1 -0.22 0.21 -0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 25 26 27 A A A Frequencies -- 1281.2873 1326.8261 1454.9193 Red. masses -- 1.4710 1.5042 1.2179 Frc consts -- 1.4229 1.5602 1.5189 IR Inten -- 0.2767 1.5195 0.8181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 3 6 0.06 0.00 0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 4 6 -0.05 0.02 -0.08 0.05 0.01 0.06 0.05 0.06 0.06 5 6 0.05 0.02 0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 6 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 7 1 -0.02 -0.09 0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 8 1 0.08 0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 9 1 0.02 -0.09 -0.03 0.08 0.21 0.05 0.01 0.00 0.00 10 1 -0.08 0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 11 1 -0.05 0.01 0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 12 1 0.25 0.27 0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 13 1 -0.23 -0.42 -0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 14 1 0.23 -0.42 0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 15 1 0.05 0.01 -0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 16 1 -0.25 0.27 -0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4948 1514.3299 1567.9242 Red. masses -- 1.1082 1.6341 1.4330 Frc consts -- 1.4544 2.2078 2.0757 IR Inten -- 1.1742 6.8556 2.5630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 2 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 3 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 4 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 5 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 6 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 7 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 8 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 9 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 10 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 11 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.26 12 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 13 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 14 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 15 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.26 16 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 31 32 33 A A A Frequencies -- 1613.3852 1617.1370 3152.7051 Red. masses -- 2.4751 2.3636 1.0815 Frc consts -- 3.7960 3.6418 6.3338 IR Inten -- 1.3629 0.6262 4.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 4 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 5 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 6 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 7 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 8 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 9 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 10 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 11 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 12 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 13 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 14 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 15 1 -0.07 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 16 1 -0.06 0.36 -0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 34 35 36 A A A Frequencies -- 3162.1114 3163.0446 3170.3160 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2060 6.2755 6.2873 IR Inten -- 2.9978 23.2259 26.9296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 4 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 5 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 6 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 7 1 -0.05 -0.19 -0.33 0.01 0.03 0.05 0.02 0.07 0.12 8 1 0.24 -0.27 0.41 -0.04 0.04 -0.06 -0.08 0.09 -0.13 9 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 10 1 -0.24 -0.27 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 11 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 12 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 13 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.09 0.07 -0.12 14 1 0.05 0.05 0.08 0.19 0.18 0.28 0.08 0.07 0.12 15 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 16 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.3334 3177.3861 3238.9772 Red. masses -- 1.0666 1.0831 1.1144 Frc consts -- 6.3319 6.4423 6.8880 IR Inten -- 10.6379 7.5802 1.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 2 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 3 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 4 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 5 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 7 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 8 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 9 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 10 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 11 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.01 12 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 13 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 14 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 15 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.01 16 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 40 41 42 A A A Frequencies -- 3244.6048 3247.0722 3263.3128 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9121 6.9204 7.0070 IR Inten -- 8.1912 15.9493 22.2543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.07 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 3 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 7 1 0.01 0.04 0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 8 1 0.02 -0.02 0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 9 1 0.01 -0.04 0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 10 1 0.02 0.02 0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 11 1 0.03 0.43 -0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 12 1 -0.17 0.19 -0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 13 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 14 1 -0.04 -0.04 -0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 15 1 0.03 -0.43 -0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 16 1 -0.17 -0.19 -0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.74466 521.85351 800.03455 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20833 0.16597 0.10826 Rotational constants (GHZ): 4.34098 3.45833 2.25583 1 imaginary frequencies ignored. Zero-point vibrational energy 369078.3 (Joules/Mol) 88.21182 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.62 293.24 409.57 543.16 582.52 (Kelvin) 705.91 850.78 898.40 1002.96 1126.03 1172.96 1230.74 1309.84 1369.15 1397.86 1416.71 1427.91 1454.74 1463.00 1597.53 1603.59 1806.35 1813.35 1843.48 1909.00 2093.30 2147.36 2178.78 2255.89 2321.30 2326.70 4536.03 4549.57 4550.91 4561.37 4567.15 4571.54 4660.16 4668.26 4671.81 4695.17 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146990 Thermal correction to Enthalpy= 0.147934 Thermal correction to Gibbs Free Energy= 0.111010 Sum of electronic and zero-point Energies= -234.403322 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432887 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.799 77.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.838 11.931 Vibration 1 0.614 1.917 2.860 Vibration 2 0.639 1.834 2.098 Vibration 3 0.683 1.702 1.505 Vibration 4 0.748 1.518 1.049 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.869179D-51 -51.060891 -117.572046 Total V=0 0.396960D+14 13.598746 31.312270 Vib (Bot) 0.199399D-63 -63.700277 -146.675308 Vib (Bot) 1 0.149716D+01 0.175267 0.403568 Vib (Bot) 2 0.976900D+00 -0.010150 -0.023371 Vib (Bot) 3 0.673719D+00 -0.171521 -0.394942 Vib (Bot) 4 0.479766D+00 -0.318970 -0.734457 Vib (Bot) 5 0.438656D+00 -0.357876 -0.824039 Vib (Bot) 6 0.337759D+00 -0.471392 -1.085421 Vib (Bot) 7 0.254770D+00 -0.593851 -1.367394 Vib (V=0) 0.910669D+01 0.959361 2.209009 Vib (V=0) 1 0.207844D+01 0.317738 0.731619 Vib (V=0) 2 0.159742D+01 0.203420 0.468391 Vib (V=0) 3 0.133899D+01 0.126776 0.291913 Vib (V=0) 4 0.119295D+01 0.076621 0.176427 Vib (V=0) 5 0.116515D+01 0.066380 0.152846 Vib (V=0) 6 0.110339D+01 0.042730 0.098389 Vib (V=0) 7 0.106117D+01 0.025784 0.059369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149138D+06 5.173588 11.912628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036132 0.000035506 0.000012337 2 6 0.000035029 -0.000035986 0.000010908 3 6 -0.000043503 0.000005850 -0.000029669 4 6 0.000006647 0.000015099 0.000009623 5 6 0.000008837 -0.000014618 0.000012861 6 6 -0.000044523 -0.000007065 -0.000032398 7 1 -0.000014732 -0.000004946 0.000003456 8 1 -0.000001670 -0.000015350 -0.000005622 9 1 -0.000013956 0.000005407 0.000003508 10 1 -0.000001773 0.000015425 -0.000006594 11 1 0.000016380 0.000013503 -0.000003100 12 1 0.000004034 -0.000015137 0.000003213 13 1 -0.000004111 0.000007124 0.000010641 14 1 -0.000003815 -0.000007119 0.000010930 15 1 0.000015786 -0.000013494 -0.000003763 16 1 0.000005237 0.000015800 0.000003669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044523 RMS 0.000017638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022851 RMS 0.000008118 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03356 0.00165 0.00712 0.01127 0.01503 Eigenvalues --- 0.01733 0.01972 0.02217 0.02535 0.02568 Eigenvalues --- 0.02961 0.02974 0.03372 0.04378 0.04883 Eigenvalues --- 0.04981 0.05177 0.05480 0.05592 0.05769 Eigenvalues --- 0.06088 0.06487 0.07457 0.09206 0.12111 Eigenvalues --- 0.12623 0.14242 0.16781 0.35297 0.35386 Eigenvalues --- 0.35944 0.35974 0.36004 0.36027 0.36199 Eigenvalues --- 0.36650 0.36685 0.36732 0.37575 0.46093 Eigenvalues --- 0.46292 0.50325 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 D32 1 -0.58142 -0.58141 -0.18806 0.18802 -0.17698 D40 D33 D43 A15 A27 1 0.17697 -0.15008 0.15007 0.11821 0.11821 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038861 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61923 0.00001 0.00000 -0.00012 -0.00012 2.61911 R2 4.29328 -0.00002 0.00000 0.00077 0.00077 4.29405 R3 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R4 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R5 4.29326 -0.00002 0.00000 0.00079 0.00079 4.29405 R6 2.04884 -0.00001 0.00000 -0.00002 -0.00002 2.04882 R7 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R8 2.61371 -0.00001 0.00000 -0.00013 -0.00013 2.61358 R9 2.05475 -0.00001 0.00000 -0.00003 -0.00003 2.05471 R10 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R11 2.65917 -0.00002 0.00000 0.00003 0.00003 2.65920 R12 2.05811 -0.00001 0.00000 -0.00003 -0.00003 2.05809 R13 2.61371 -0.00001 0.00000 -0.00013 -0.00013 2.61359 R14 2.05811 -0.00001 0.00000 -0.00003 -0.00003 2.05809 R15 2.05475 -0.00001 0.00000 -0.00003 -0.00003 2.05471 R16 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 A1 1.90437 0.00000 0.00000 0.00007 0.00007 1.90445 A2 2.09522 -0.00001 0.00000 0.00009 0.00009 2.09531 A3 2.09426 0.00000 0.00000 -0.00011 -0.00011 2.09416 A4 1.59354 0.00001 0.00000 0.00000 0.00000 1.59354 A5 1.58462 0.00000 0.00000 -0.00019 -0.00019 1.58444 A6 2.00989 0.00000 0.00000 0.00007 0.00007 2.00995 A7 1.90440 0.00000 0.00000 0.00005 0.00005 1.90445 A8 2.09522 -0.00001 0.00000 0.00009 0.00009 2.09531 A9 2.09425 0.00000 0.00000 -0.00010 -0.00010 2.09416 A10 1.59349 0.00001 0.00000 0.00005 0.00005 1.59354 A11 1.58468 0.00000 0.00000 -0.00024 -0.00024 1.58444 A12 2.00988 0.00000 0.00000 0.00007 0.00007 2.00995 A13 1.78490 0.00001 0.00000 0.00011 0.00011 1.78500 A14 1.82322 0.00001 0.00000 0.00022 0.00022 1.82344 A15 1.47789 0.00000 0.00000 -0.00031 -0.00031 1.47758 A16 2.09503 -0.00001 0.00000 -0.00018 -0.00018 2.09485 A17 2.10577 0.00000 0.00000 0.00016 0.00016 2.10592 A18 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A19 2.12964 0.00001 0.00000 0.00023 0.00023 2.12987 A20 2.07124 0.00000 0.00000 -0.00009 -0.00009 2.07115 A21 2.05807 -0.00001 0.00000 -0.00014 -0.00014 2.05793 A22 2.12964 0.00001 0.00000 0.00023 0.00023 2.12987 A23 2.05807 -0.00001 0.00000 -0.00015 -0.00015 2.05793 A24 2.07124 0.00000 0.00000 -0.00009 -0.00009 2.07115 A25 1.78485 0.00001 0.00000 0.00015 0.00015 1.78500 A26 1.82324 0.00001 0.00000 0.00020 0.00020 1.82344 A27 1.47789 0.00000 0.00000 -0.00031 -0.00031 1.47758 A28 2.09503 -0.00001 0.00000 -0.00018 -0.00018 2.09485 A29 2.10577 0.00000 0.00000 0.00015 0.00015 2.10592 A30 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 -1.80116 -0.00001 0.00000 -0.00001 -0.00001 -1.80118 D3 1.78939 0.00000 0.00000 -0.00018 -0.00018 1.78920 D4 1.80095 0.00001 0.00000 0.00022 0.00022 1.80118 D5 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D6 -2.69272 0.00001 0.00000 -0.00009 -0.00009 -2.69281 D7 -1.78957 0.00000 0.00000 0.00037 0.00037 -1.78920 D8 2.69258 -0.00001 0.00000 0.00022 0.00022 2.69281 D9 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D10 0.86387 -0.00001 0.00000 -0.00051 -0.00051 0.86336 D11 3.05966 -0.00001 0.00000 -0.00056 -0.00056 3.05910 D12 -1.23484 -0.00001 0.00000 -0.00061 -0.00061 -1.23545 D13 -1.27492 0.00000 0.00000 -0.00063 -0.00063 -1.27555 D14 0.92086 0.00000 0.00000 -0.00067 -0.00067 0.92019 D15 2.90956 0.00000 0.00000 -0.00073 -0.00073 2.90883 D16 2.99787 -0.00001 0.00000 -0.00069 -0.00069 2.99717 D17 -1.08954 -0.00001 0.00000 -0.00074 -0.00074 -1.09027 D18 0.89916 -0.00001 0.00000 -0.00079 -0.00079 0.89837 D19 -0.86363 0.00001 0.00000 0.00028 0.00028 -0.86336 D20 -3.05942 0.00001 0.00000 0.00033 0.00033 -3.05910 D21 1.23507 0.00001 0.00000 0.00038 0.00038 1.23545 D22 1.27515 0.00000 0.00000 0.00041 0.00041 1.27555 D23 -0.92065 0.00000 0.00000 0.00046 0.00046 -0.92019 D24 -2.90934 0.00000 0.00000 0.00051 0.00051 -2.90883 D25 -2.99764 0.00001 0.00000 0.00047 0.00047 -2.99717 D26 1.08975 0.00001 0.00000 0.00052 0.00052 1.09027 D27 -0.89894 0.00001 0.00000 0.00057 0.00057 -0.89837 D28 1.01080 -0.00001 0.00000 -0.00032 -0.00032 1.01048 D29 -1.89105 -0.00001 0.00000 -0.00027 -0.00027 -1.89132 D30 3.01609 0.00001 0.00000 -0.00006 -0.00006 3.01604 D31 0.11425 0.00001 0.00000 -0.00001 -0.00001 0.11424 D32 -0.57849 -0.00001 0.00000 -0.00005 -0.00005 -0.57854 D33 2.80285 -0.00001 0.00000 0.00000 0.00000 2.80285 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -2.90359 0.00000 0.00000 0.00006 0.00006 -2.90353 D36 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 -1.01085 0.00001 0.00000 0.00037 0.00037 -1.01048 D39 -3.01614 -0.00001 0.00000 0.00010 0.00010 -3.01604 D40 0.57841 0.00001 0.00000 0.00013 0.00013 0.57854 D41 1.89102 0.00001 0.00000 0.00030 0.00030 1.89132 D42 -0.11427 -0.00001 0.00000 0.00003 0.00003 -0.11424 D43 -2.80290 0.00001 0.00000 0.00006 0.00006 -2.80285 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.857020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2719 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0842 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2719 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0842 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0863 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,12) 1.084 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4072 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0891 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3831 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0891 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0873 -DE/DX = 0.0 ! ! R16 R(6,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.1126 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0471 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.9925 -DE/DX = 0.0 ! ! A4 A(6,1,7) 91.3033 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.7923 -DE/DX = 0.0 ! ! A6 A(7,1,8) 115.158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1139 -DE/DX = 0.0 ! ! A8 A(1,2,9) 120.0473 -DE/DX = 0.0 ! ! A9 A(1,2,10) 119.9918 -DE/DX = 0.0 ! ! A10 A(3,2,9) 91.3001 -DE/DX = 0.0 ! ! A11 A(3,2,10) 90.7954 -DE/DX = 0.0 ! ! A12 A(9,2,10) 115.1578 -DE/DX = 0.0 ! ! A13 A(2,3,4) 102.267 -DE/DX = 0.0 ! ! A14 A(2,3,11) 104.463 -DE/DX = 0.0 ! ! A15 A(2,3,12) 84.6769 -DE/DX = 0.0 ! ! A16 A(4,3,11) 120.0364 -DE/DX = 0.0 ! ! A17 A(4,3,12) 120.6515 -DE/DX = 0.0 ! ! A18 A(11,3,12) 114.4848 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.0193 -DE/DX = 0.0 ! ! A20 A(3,4,13) 118.6732 -DE/DX = 0.0 ! ! A21 A(5,4,13) 117.9188 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.0194 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.919 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.6732 -DE/DX = 0.0 ! ! A25 A(1,6,5) 102.2645 -DE/DX = 0.0 ! ! A26 A(1,6,15) 104.4641 -DE/DX = 0.0 ! ! A27 A(1,6,16) 84.6766 -DE/DX = 0.0 ! ! A28 A(5,6,15) 120.0366 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.6518 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0075 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -103.1991 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) 102.5242 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 103.1869 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -0.0046 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -154.2813 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -102.5348 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 154.2737 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) -0.003 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 49.4962 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 175.3053 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -70.7509 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -73.0475 -DE/DX = 0.0 ! ! D14 D(7,1,6,15) 52.7615 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) 166.7054 -DE/DX = 0.0 ! ! D16 D(8,1,6,5) 171.765 -DE/DX = 0.0 ! ! D17 D(8,1,6,15) -62.4259 -DE/DX = 0.0 ! ! D18 D(8,1,6,16) 51.518 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -49.4825 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -175.2921 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 70.7643 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 73.0605 -DE/DX = 0.0 ! ! D23 D(9,2,3,11) -52.7491 -DE/DX = 0.0 ! ! D24 D(9,2,3,12) -166.6927 -DE/DX = 0.0 ! ! D25 D(10,2,3,4) -171.7523 -DE/DX = 0.0 ! ! D26 D(10,2,3,11) 62.4382 -DE/DX = 0.0 ! ! D27 D(10,2,3,12) -51.5054 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 57.9144 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) -108.349 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) 172.8095 -DE/DX = 0.0 ! ! D31 D(11,3,4,13) 6.546 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -33.1453 -DE/DX = 0.0 ! ! D33 D(12,3,4,13) 160.5913 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -166.3634 -DE/DX = 0.0 ! ! D36 D(13,4,5,6) 166.3627 -DE/DX = 0.0 ! ! D37 D(13,4,5,14) -0.001 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -57.9174 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) -172.8121 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) 33.1406 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 108.3475 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -6.5472 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 39.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 03:57:03 2014.